2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide

C29H34ClN3O4S — CID 133153706

IUPAC2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H34ClN3O4S/c1-21-11-9-14-25(17-21)33(38(36,37)26-15-7-6-8-16-26)20-27(34)32(19-23-12-10-13-24(30)18-23)22(2)28(35)31-29(3,4)5/h6-18,22H,19-20H2,1-5H3,(H,31,35)
InChIKeySVUIWFDBKPHPKR-UHFFFAOYSA-N
MW556.13 g/mol
LogP5.18
Rot. Bonds9

About 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 133153706) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID133153706
Molecular FormulaC29H34ClN3O4S
Molecular Weight556.13 g/mol
Exact Mass555.20
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H34ClN3O4S/c1-21-11-9-14-25(17-21)33(38(36,37)26-15-7-6-8-16-26)20-27(34)32(19-23-12-10-13-24(30)18-23)22(2)28(35)31-29(3,4)5/h6-18,22H,19-20H2,1-5H3,(H,31,35)
InChIKeySVUIWFDBKPHPKR-UHFFFAOYSA-N
XLogP5.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.13
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132739967
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133153749
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132739882
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125090918
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100713919
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132738354
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125061684
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153841
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153705
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132743539
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125104346
(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125112326

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide (CID 133153706) is 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide is Cc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is SVUIWFDBKPHPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c1-21-11-9-14-25(17-21)33(38(36,37)26-15-7-6-8-16-26)20-27(34)32(19-23-12-10-13-24(30)18-23)22(2)28(35)31-29(3,4)5/h6-18,22H,19-20H2,1-5H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 556.13 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133153706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).