2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide

C27H30ClN3O5S — CID 132687052

IUPAC2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30ClN3O5S/c1-4-29-27(33)20(2)30(18-21-14-16-22(28)17-15-21)26(32)19-31(24-12-8-9-13-25(24)36-3)37(34,35)23-10-6-5-7-11-23/h5-17,20H,4,18-19H2,1-3H3,(H,29,33)
InChIKeyUSIBONHZWVZODO-UHFFFAOYSA-N
MW544.07 g/mol
LogP4.10
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132687052) has the molecular formula C27H30ClN3O5S and a molecular weight of 544.07 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132687052
Molecular FormulaC27H30ClN3O5S
Molecular Weight544.07 g/mol
Exact Mass543.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30ClN3O5S/c1-4-29-27(33)20(2)30(18-21-14-16-22(28)17-15-21)26(32)19-31(24-12-8-9-13-25(24)36-3)37(34,35)23-10-6-5-7-11-23/h5-17,20H,4,18-19H2,1-3H3,(H,29,33)
InChIKeyUSIBONHZWVZODO-UHFFFAOYSA-N
XLogP4.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.07
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132689488
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132686646
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132693887
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132690018
2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132689527
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100524307
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125053969
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132691742
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132635997
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-ethylpropanamide
CID 132687572
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132635996
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125092787

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide (CID 132687052) is 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is USIBONHZWVZODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5S/c1-4-29-27(33)20(2)30(18-21-14-16-22(28)17-15-21)26(32)19-31(24-12-8-9-13-25(24)36-3)37(34,35)23-10-6-5-7-11-23/h5-17,20H,4,18-19H2,1-3H3,(H,29,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 544.07 g/mol, XLogP of 4.10, 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-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132687052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).