2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

C29H33BrClN3O4S — CID 133145864

IUPAC2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H33BrClN3O4S/c1-20-9-15-26(16-10-20)39(37,38)34(25-13-11-24(31)12-14-25)19-27(35)33(18-22-7-6-8-23(30)17-22)21(2)28(36)32-29(3,4)5/h6-17,21H,18-19H2,1-5H3,(H,32,36)
InChIKeyGPUZOHVRWUEIHK-UHFFFAOYSA-N
MW635.02 g/mol
LogP5.94
Rot. Bonds9

About 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 133145864) has the molecular formula C29H33BrClN3O4S and a molecular weight of 635.02 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
PubChem CID133145864
Molecular FormulaC29H33BrClN3O4S
Molecular Weight635.02 g/mol
Exact Mass633.11
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H33BrClN3O4S/c1-20-9-15-26(16-10-20)39(37,38)34(25-13-11-24(31)12-14-25)19-27(35)33(18-22-7-6-8-23(30)17-22)21(2)28(36)32-29(3,4)5/h6-17,21H,18-19H2,1-5H3,(H,32,36)
InChIKeyGPUZOHVRWUEIHK-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

(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-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145880
2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 132634302
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125109812
2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146183
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132739898
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125093572
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132747490
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125112337
2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226195
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145881
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132758704

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (CID 133145864) is 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is GPUZOHVRWUEIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrClN3O4S/c1-20-9-15-26(16-10-20)39(37,38)34(25-13-11-24(31)12-14-25)19-27(35)33(18-22-7-6-8-23(30)17-22)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-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
2-[(3-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-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133145864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).