2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C29H34ClN3O5S — CID 132743916

IUPAC2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)C(C)C(=O)NCC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34ClN3O5S/c1-21(2)18-31-29(35)22(3)32(19-23-12-8-9-15-25(23)30)28(34)20-33(26-16-10-11-17-27(26)38-4)39(36,37)24-13-6-5-7-14-24/h5-17,21-22H,18-20H2,1-4H3,(H,31,35)
InChIKeyMAYIRAHQQHYCSV-UHFFFAOYSA-N
MW572.13 g/mol
LogP4.73
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132743916) has the molecular formula C29H34ClN3O5S and a molecular weight of 572.13 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132743916
Molecular FormulaC29H34ClN3O5S
Molecular Weight572.13 g/mol
Exact Mass571.19
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)C(C)C(=O)NCC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34ClN3O5S/c1-21(2)18-31-29(35)22(3)32(19-23-12-8-9-15-25(23)30)28(34)20-33(26-16-10-11-17-27(26)38-4)39(36,37)24-13-6-5-7-14-24/h5-17,21-22H,18-20H2,1-4H3,(H,31,35)
InChIKeyMAYIRAHQQHYCSV-UHFFFAOYSA-N
XLogP4.73
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.13
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132750716
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125079809
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100551806
2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132689445
2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132753904
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132753896
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132743918
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100714409
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132635236
2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132693868
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132753903
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132752357

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132743916) is 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is COc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)C(C)C(=O)NCC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is MAYIRAHQQHYCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O5S/c1-21(2)18-31-29(35)22(3)32(19-23-12-8-9-15-25(23)30)28(34)20-33(26-16-10-11-17-27(26)38-4)39(36,37)24-13-6-5-7-14-24/h5-17,21-22H,18-20H2,1-4H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 572.13 g/mol, XLogP of 4.73, 12 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-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132743916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).