2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

C29H33BrClN3O4S — CID 133146183

IUPAC2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H33BrClN3O4S/c1-20-6-16-26(17-7-20)39(37,38)34(25-14-12-24(31)13-15-25)19-27(35)33(18-22-8-10-23(30)11-9-22)21(2)28(36)32-29(3,4)5/h6-17,21H,18-19H2,1-5H3,(H,32,36)
InChIKeyMVFBTYXFTGOITH-UHFFFAOYSA-N
MW635.02 g/mol
LogP5.94
Rot. Bonds9

About 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 133146183) has the molecular formula C29H33BrClN3O4S and a molecular weight of 635.02 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
PubChem CID133146183
Molecular FormulaC29H33BrClN3O4S
Molecular Weight635.02 g/mol
Exact Mass633.11
IUPAC Name2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H33BrClN3O4S/c1-20-6-16-26(17-7-20)39(37,38)34(25-14-12-24(31)13-15-25)19-27(35)33(18-22-8-10-23(30)11-9-22)21(2)28(36)32-29(3,4)5/h6-17,21H,18-19H2,1-5H3,(H,32,36)
InChIKeyMVFBTYXFTGOITH-UHFFFAOYSA-N
XLogP5.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.02
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133146185
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133146140
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125107590
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132739898
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132739987
2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146259
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132757382
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125091536
2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145864
N-tert-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132747466
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754835
2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146190

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (CID 133146183) is 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is MVFBTYXFTGOITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrClN3O4S/c1-20-6-16-26(17-7-20)39(37,38)34(25-14-12-24(31)13-15-25)19-27(35)33(18-22-8-10-23(30)11-9-22)21(2)28(36)32-29(3,4)5/h6-17,21H,18-19H2,1-5H3,(H,32,36).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 635.02 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133146183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).