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Chemical ID: 5464364

COc1cc(cc(c1OCc2ccc(cc2)Cl)Br)C3Nc4ccccc4S(=O)(=O)N3Cc5ccccc5

Chemical ID:

5464364

Name [?]:

8-benzyl-9-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxy-phenyl]-7$l^{6}-thia-8,10-diazabicyclo[4.4.0]deca-2,4,11-triene 7,7-dioxide

SMILES [?]:

COc1cc(cc(c1OCc2ccc(cc2)Cl)Br)C3Nc4ccccc4S(=O)(=O)N3Cc5ccccc5

InChi [?]:

InChI=1/C28H24BrClN2O4S/c1-35-25-16-21(15-23(29)27(25)36-18-20-11-13-22(30)14-12-20)28-31-24-9-5-6-10-26(24)37(33,34)32(28)17-19-7-3-2-4-8-19/h2-16,28,31H,17-18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,35,34,36,23,24,33,37,22,25,12,16,13,15,6,4,31,10,32,11,5,14,7,21,3,26,8,19,18,17,20,30,28,29,2,9,27/E:(3,4)(7,8)(11,12)(13,14)(33,34)/CRV:37.6/rA:37cCOCCCCCCOCCCCCCCClBrCNCCCCCCSOONCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s7;s5;s19;s20;s21;d22;s23;d24;d21s25;s26;d27;d27;s19s27;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₄BrClN₂O₄S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	2

ZAP Information [?]

Total:	12.8809
Area:	731.343
Solvation:	-5.40273
Coulombic:	-39.252

Bond Count [?]

All:	41
Single:	27
Double:	14
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	599.924
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.9
LogP (Chemaxon):	7.69

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