2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide

C27H30ClN3O4S — CID 132684250

IUPAC2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H30ClN3O4S/c1-4-21-14-16-23(17-15-21)31(36(34,35)24-11-6-5-7-12-24)19-26(32)30(20(2)27(33)29-3)18-22-10-8-9-13-25(22)28/h5-17,20H,4,18-19H2,1-3H3,(H,29,33)
InChIKeyGMSMTRRJNMJROS-UHFFFAOYSA-N
MW528.07 g/mol
LogP4.26
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132684250) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132684250
Molecular FormulaC27H30ClN3O4S
Molecular Weight528.07 g/mol
Exact Mass527.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H30ClN3O4S/c1-4-21-14-16-23(17-15-21)31(36(34,35)24-11-6-5-7-12-24)19-26(32)30(20(2)27(33)29-3)18-22-10-8-9-13-25(22)28/h5-17,20H,4,18-19H2,1-3H3,(H,29,33)
InChIKeyGMSMTRRJNMJROS-UHFFFAOYSA-N
XLogP4.26
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.07
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132743361
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132687246
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100613964
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125071050
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125054524
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100670409
2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132684644
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132690348
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132689731
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132681009
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132694228
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132689455

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide (CID 132684250) is 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide is CCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is GMSMTRRJNMJROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-4-21-14-16-23(17-15-21)31(36(34,35)24-11-6-5-7-12-24)19-26(32)30(20(2)27(33)29-3)18-22-10-8-9-13-25(22)28/h5-17,20H,4,18-19H2,1-3H3,(H,29,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 528.07 g/mol, XLogP of 4.26, 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)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132684250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).