2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide

C29H35N3O4S — CID 132683060

IUPAC2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H35N3O4S/c1-20-14-16-26(17-15-20)37(35,36)32(27-13-9-11-21(2)23(27)4)19-28(33)31(24(5)29(34)30-6)18-25-12-8-7-10-22(25)3/h7-17,24H,18-19H2,1-6H3,(H,30,34)
InChIKeyKQYXVFXRZYRIRG-UHFFFAOYSA-N
MW521.68 g/mol
LogP4.28
Rot. Bonds9

About 2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide

2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132683060) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
PubChem CID132683060
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H35N3O4S/c1-20-14-16-26(17-15-20)37(35,36)32(27-13-9-11-21(2)23(27)4)19-28(33)31(24(5)29(34)30-6)18-25-12-8-7-10-22(25)3/h7-17,24H,18-19H2,1-6H3,(H,30,34)
InChIKeyKQYXVFXRZYRIRG-UHFFFAOYSA-N
XLogP4.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125089922
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132684182
(2S)-N-methyl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100569804
(2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100650192
(2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100737270
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132678973
2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132681732
(2R)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100625096
(2R)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125069553
(2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100721748
2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132690097
(2R)-N-tert-butyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125082430

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide (CID 132683060) is 2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is KQYXVFXRZYRIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-20-14-16-26(17-15-20)37(35,36)32(27-13-9-11-21(2)23(27)4)19-28(33)31(24(5)29(34)30-6)18-25-12-8-7-10-22(25)3/h7-17,24H,18-19H2,1-6H3,(H,30,34).
What are the key properties of 2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide?
2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 521.68 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132683060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).