2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide

C29H35N3O4S — CID 132683161

IUPAC2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C29H35N3O4S/c1-21(2)30-29(34)24(5)31(19-25-12-8-6-9-13-25)28(33)20-32(27-17-16-22(3)18-23(27)4)37(35,36)26-14-10-7-11-15-26/h6-18,21,24H,19-20H2,1-5H3,(H,30,34)
InChIKeyKPNWLXXMUIVCDE-UHFFFAOYSA-N
MW521.68 g/mol
LogP4.44
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide (PubChem CID 132683161) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
PubChem CID132683161
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C29H35N3O4S/c1-21(2)30-29(34)24(5)31(19-25-12-8-6-9-13-25)28(33)20-32(27-17-16-22(3)18-23(27)4)37(35,36)26-14-10-7-11-15-26/h6-18,21,24H,19-20H2,1-5H3,(H,30,34)
InChIKeyKPNWLXXMUIVCDE-UHFFFAOYSA-N
XLogP4.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
CID 100516657
(2R)-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046759
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100716574
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132738221
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055095
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683246
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125105251
(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-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125080482
(2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125068316
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125097599

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide (CID 132683161) is 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide?
The InChIKey is KPNWLXXMUIVCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-21(2)30-29(34)24(5)31(19-25-12-8-6-9-13-25)28(33)20-32(27-17-16-22(3)18-23(27)4)37(35,36)26-14-10-7-11-15-26/h6-18,21,24H,19-20H2,1-5H3,(H,30,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide has a molecular weight of 521.68 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132683161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).