N-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide

C35H34ClN5O4S2 — CID 87551234

IUPACN-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide
SMILESCNC(=O)Cc1ccc(NCCC(C(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)c(Cl)s2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H34ClN5O4S2/c1-37-30(42)23-24-13-17-28(18-14-24)38-22-21-35(26-9-5-3-6-10-26,27-11-7-4-8-12-27)33(43)40-34-39-31(32(36)46-34)25-15-19-29(20-16-25)41-47(2,44)45/h3-20,38,41H,21-23H2,1-2H3,(H,37,42)(H,39,40,43)
InChIKeyGIRIQXOLROGKLN-UHFFFAOYSA-N
MW688.28 g/mol
LogP6.55
Rot. Bonds13

About N-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide

N-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide (PubChem CID 87551234) has the molecular formula C35H34ClN5O4S2 and a molecular weight of 688.28 g/mol. Its IUPAC name is N-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide.

Molecular Properties

Compound NameN-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide
PubChem CID87551234
Molecular FormulaC35H34ClN5O4S2
Molecular Weight688.28 g/mol
Exact Mass687.17
IUPAC NameN-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide
SMILESCNC(=O)Cc1ccc(NCCC(C(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)c(Cl)s2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H34ClN5O4S2/c1-37-30(42)23-24-13-17-28(18-14-24)38-22-21-35(26-9-5-3-6-10-26,27-11-7-4-8-12-27)33(43)40-34-39-31(32(36)46-34)25-15-19-29(20-16-25)41-47(2,44)45/h3-20,38,41H,21-23H2,1-2H3,(H,37,42)(H,39,40,43)
InChIKeyGIRIQXOLROGKLN-UHFFFAOYSA-N
XLogP6.55
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.28
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide with MolForge

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Related Compounds

3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(3-methylsulfanylpropyl)urea;hydrochloride
CID 87613265
3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea
CID 24852753
3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea
CID 25175311
2-amino-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 120552976
N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 24568469
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 76870485
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
CID 19183929
2-[4-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]phenyl]-N-methylacetamide
CID 61051625
N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-naphthalen-2-ylacetamide
CID 24568361
N-[4-[5-methyl-2-(1-phenylethylamino)-1,3-thiazol-4-yl]phenyl]methanesulfonamide
CID 17426428
2-[2-(methanesulfonamido)phenyl]-N-methylacetamide
CID 61061403
N-ethyl-2-[4-(methanesulfonamido)phenyl]acetamide
CID 60747826

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide?
The IUPAC name of N-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide (CID 87551234) is N-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide.
What is the SMILES notation for N-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide?
The canonical SMILES for N-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide is CNC(=O)Cc1ccc(NCCC(C(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)c(Cl)s2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide?
The InChIKey is GIRIQXOLROGKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN5O4S2/c1-37-30(42)23-24-13-17-28(18-14-24)38-22-21-35(26-9-5-3-6-10-26,27-11-7-4-8-12-27)33(43)40-34-39-31(32(36)46-34)25-15-19-29(20-16-25)41-47(2,44)45/h3-20,38,41H,21-23H2,1-2H3,(H,37,42)(H,39,40,43).
What are the key properties of N-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide?
N-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide has a molecular weight of 688.28 g/mol, XLogP of 6.55, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide is sourced from PubChem (CID 87551234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).