2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C25H34ClN3O4S — CID 132681131

IUPAC2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O4S/c1-7-23(25(31)27-17(2)3)28(15-20-11-8-18(4)9-12-20)24(30)16-29(34(6,32)33)21-13-10-19(5)22(26)14-21/h8-14,17,23H,7,15-16H2,1-6H3,(H,27,31)
InChIKeyONAABUWIKFQFTJ-UHFFFAOYSA-N
MW508.08 g/mol
LogP4.05
Rot. Bonds10

About 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132681131) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132681131
Molecular FormulaC25H34ClN3O4S
Molecular Weight508.08 g/mol
Exact Mass507.20
IUPAC Name2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O4S/c1-7-23(25(31)27-17(2)3)28(15-20-11-8-18(4)9-12-20)24(30)16-29(34(6,32)33)21-13-10-19(5)22(26)14-21/h8-14,17,23H,7,15-16H2,1-6H3,(H,27,31)
InChIKeyONAABUWIKFQFTJ-UHFFFAOYSA-N
XLogP4.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.08
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100729987
N-butan-2-yl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132736607
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100711489
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125069733
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125110564
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100681194
(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100729386
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682338
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132682107
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125091022
(2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100679578
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132676750

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132681131) is 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is ONAABUWIKFQFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-7-23(25(31)27-17(2)3)28(15-20-11-8-18(4)9-12-20)24(30)16-29(34(6,32)33)21-13-10-19(5)22(26)14-21/h8-14,17,23H,7,15-16H2,1-6H3,(H,27,31).
What are the key properties of 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 508.08 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132681131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).