2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

C30H37N3O5S — CID 132688007

IUPAC2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)C(C)C(=O)NC(C)C)cc1
InChIInChI=1S/C30H37N3O5S/c1-21(2)31-30(35)24(5)32(19-25-15-17-26(38-6)18-16-25)29(34)20-33(28-14-10-11-22(3)23(28)4)39(36,37)27-12-8-7-9-13-27/h7-18,21,24H,19-20H2,1-6H3,(H,31,35)
InChIKeyBNITYLVOHHACDN-UHFFFAOYSA-N
MW551.71 g/mol
LogP4.45
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132688007) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID132688007
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)C(C)C(=O)NC(C)C)cc1
InChIInChI=1S/C30H37N3O5S/c1-21(2)31-30(35)24(5)32(19-25-15-17-26(38-6)18-16-25)29(34)20-33(28-14-10-11-22(3)23(28)4)39(36,37)27-12-8-7-9-13-27/h7-18,21,24H,19-20H2,1-6H3,(H,31,35)
InChIKeyBNITYLVOHHACDN-UHFFFAOYSA-N
XLogP4.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125065251
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132631531
N-butan-2-yl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132745476
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125047917
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100716574
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132690765
(2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526279
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048332
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100544983
(2R)-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125051528
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046098
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683246

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 132688007) is 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)C(C)C(=O)NC(C)C)cc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is BNITYLVOHHACDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-21(2)31-30(35)24(5)32(19-25-15-17-26(38-6)18-16-25)29(34)20-33(28-14-10-11-22(3)23(28)4)39(36,37)27-12-8-7-9-13-27/h7-18,21,24H,19-20H2,1-6H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 551.71 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132688007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).