2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

C30H36ClN3O4S — CID 132691302

IUPAC2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC(C)C)cc1
InChIInChI=1S/C30H36ClN3O4S/c1-20(2)32-30(36)24(6)33(18-25-12-7-21(3)8-13-25)29(35)19-34(28-17-26(31)14-11-23(28)5)39(37,38)27-15-9-22(4)10-16-27/h7-17,20,24H,18-19H2,1-6H3,(H,32,36)
InChIKeyVJQPWVVZDCCRDK-UHFFFAOYSA-N
MW570.16 g/mol
LogP5.40
Rot. Bonds10

About 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132691302) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID132691302
Molecular FormulaC30H36ClN3O4S
Molecular Weight570.16 g/mol
Exact Mass569.21
IUPAC Name2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC(C)C)cc1
InChIInChI=1S/C30H36ClN3O4S/c1-20(2)32-30(36)24(6)33(18-25-12-7-21(3)8-13-25)29(35)19-34(28-17-26(31)14-11-23(28)5)39(37,38)27-15-9-22(4)10-16-27/h7-17,20,24H,18-19H2,1-6H3,(H,32,36)
InChIKeyVJQPWVVZDCCRDK-UHFFFAOYSA-N
XLogP5.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.16
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100641237
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125052245
(2S)-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100668161
(2S)-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100693168
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132692344
2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133195043
(2R)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125066147
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132692228
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100560585
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132695749
(2S)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685393
(2R)-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046759

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 132691302) is 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC(C)C)cc1.
What is the InChIKey of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is VJQPWVVZDCCRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-20(2)32-30(36)24(6)33(18-25-12-7-21(3)8-13-25)29(35)19-34(28-17-26(31)14-11-23(28)5)39(37,38)27-15-9-22(4)10-16-27/h7-17,20,24H,18-19H2,1-6H3,(H,32,36).
What are the key properties of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 570.16 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132691302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).