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Chemical ID: 7469857

CCN(c1ccccc1)S(=O)(=O)c2ccc(cc2)NC(=O)CCCC(=O)OCCCc3ccccc3

Chemical ID:

7469857

Name [?]:

3-phenylpropyl 5-[4-(ethyl-phenyl-sulfamoyl)phenyl]amino-5-oxo-pentanoate

SMILES [?]:

CCN(c1ccccc1)S(=O)(=O)c2ccc(cc2)NC(=O)CCCC(=O)OCCCc3ccccc3

InChi [?]:

InChI=1/C28H32N2O5S/c1-2-30(25-14-7-4-8-15-25)36(33,34)26-20-18-24(19-21-26)29-27(31)16-9-17-28(32)35-22-10-13-23-11-5-3-6-12-23/h3-8,11-12,14-15,18-21H,2,9-10,13,16-17,22H2,1H3,(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,2,34,7,33,35,6,8,23,29,32,36,30,5,9,22,24,15,17,14,18,28,31,16,4,13,20,25,19,3,21,26,11,12,27,10/E:(5,6)(7,8)(11,12)(14,15)(18,19)(20,21)(33,34)/CRV:36.6/rA:36cCCNCCCCCCSOOCCCCCCNCOCCCCOOCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;d10;s10;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;s23;s24;d25;s25;s27;s28;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₂N₂O₅S
All Atoms:	68
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	14.6038
Area:	792.151
Solvation:	-5.2
Coulombic:	-47.2156

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	508.63
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.23
LogP (Chemaxon):	5.17

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value