2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

C30H37N3O4S — CID 132685488

IUPAC2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC(C)C)c2ccccc2C)cc1
InChIInChI=1S/C30H37N3O4S/c1-21(2)31-30(35)25(6)32(19-26-12-9-10-23(4)18-26)29(34)20-33(28-13-8-7-11-24(28)5)38(36,37)27-16-14-22(3)15-17-27/h7-18,21,25H,19-20H2,1-6H3,(H,31,35)
InChIKeyPABWBCCWOIFNGY-UHFFFAOYSA-N
MW535.71 g/mol
LogP4.75
Rot. Bonds10

About 2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132685488) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is 2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID132685488
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC Name2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC(C)C)c2ccccc2C)cc1
InChIInChI=1S/C30H37N3O4S/c1-21(2)31-30(35)25(6)32(19-26-12-9-10-23(4)18-26)29(34)20-33(28-13-8-7-11-24(28)5)38(36,37)27-16-14-22(3)15-17-27/h7-18,21,25H,19-20H2,1-6H3,(H,31,35)
InChIKeyPABWBCCWOIFNGY-UHFFFAOYSA-N
XLogP4.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125049475
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100656209
(2S)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100657050
(2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125049467
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683246
(2R)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125050543
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125091897
(2R)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125054551
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683253
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132684322
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125104941
(2R)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064921

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 132685488) is 2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC(C)C)c2ccccc2C)cc1.
What is the InChIKey of 2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is PABWBCCWOIFNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-21(2)31-30(35)25(6)32(19-26-12-9-10-23(4)18-26)29(34)20-33(28-13-8-7-11-24(28)5)38(36,37)27-16-14-22(3)15-17-27/h7-18,21,25H,19-20H2,1-6H3,(H,31,35).
What are the key properties of 2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 535.71 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132685488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).