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Chemical ID: 4343118

COc1ccc(cc1)N(CC(CN(Cc2ccccc2)Cc3ccccc3)O)S(=O)(=O)c4ccccc4

Chemical ID:

4343118

Name [?]:

N-(3-dibenzylamino-2-hydroxy-propyl)-N-(4-methoxyphenyl)-benzenesulfonamide

SMILES [?]:

COc1ccc(cc1)N(CC(CN(Cc2ccccc2)Cc3ccccc3)O)S(=O)(=O)c4ccccc4

InChi [?]:

InChI=1/C30H32N2O4S/c1-36-29-19-17-27(18-20-29)32(37(34,35)30-15-9-4-10-16-30)24-28(33)23-31(21-25-11-5-2-6-12-25)22-26-13-7-3-8-14-26/h2-20,28,33H,21-24H2,1H3

InChi Info:

AuxInfo=1/0/N:1,18,25,35,17,19,24,26,34,36,16,20,23,27,33,37,5,7,4,8,14,21,12,10,15,22,6,11,3,32,13,9,28,30,31,2,29/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(34,35)/CRV:37.6/rA:37cCOCCCCCCNCCCNCCCCCCCCCCCCCCOSOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s24;d25;d22s26;s11;s9;d29;d29;s29;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₂N₂O₄S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	2

ZAP Information [?]

Total:	12.1974
Area:	738.077
Solvation:	-6.25449
Coulombic:	-39.9843

Bond Count [?]

All:	40
Single:	26
Double:	14
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	516.652
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.79
LogP (Chemaxon):	5.76

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value