2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide

C31H38FN3O6S — CID 132695168

IUPAC2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38FN3O6S/c1-7-27(31(37)33-21(2)3)34(19-23-10-12-24(32)13-11-23)30(36)20-35(28-18-25(40-5)14-17-29(28)41-6)42(38,39)26-15-8-22(4)9-16-26/h8-18,21,27H,7,19-20H2,1-6H3,(H,33,37)
InChIKeyUFTPGVYOIUDGCD-UHFFFAOYSA-N
MW599.73 g/mol
LogP4.68
Rot. Bonds13

About 2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132695168) has the molecular formula C31H38FN3O6S and a molecular weight of 599.73 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132695168
Molecular FormulaC31H38FN3O6S
Molecular Weight599.73 g/mol
Exact Mass599.25
IUPAC Name2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38FN3O6S/c1-7-27(31(37)33-21(2)3)34(19-23-10-12-24(32)13-11-23)30(36)20-35(28-18-25(40-5)14-17-29(28)41-6)42(38,39)26-15-8-22(4)9-16-26/h8-18,21,27H,7,19-20H2,1-6H3,(H,33,37)
InChIKeyUFTPGVYOIUDGCD-UHFFFAOYSA-N
XLogP4.68
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.73
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132698079
2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132695169
(2R)-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125074789
2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132694756
2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132691159
(2S)-2-[benzyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125094912
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125096122
2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192089
(2R)-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125085069
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132696955
2-[benzyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132690583
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100710681

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132695168) is 2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is UFTPGVYOIUDGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O6S/c1-7-27(31(37)33-21(2)3)34(19-23-10-12-24(32)13-11-23)30(36)20-35(28-18-25(40-5)14-17-29(28)41-6)42(38,39)26-15-8-22(4)9-16-26/h8-18,21,27H,7,19-20H2,1-6H3,(H,33,37).
What are the key properties of 2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 599.73 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132695168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).