(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide

C27H30ClN3O5S — CID 125043895

IUPAC(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H30ClN3O5S/c1-4-36-24-14-12-23(13-15-24)31(37(34,35)25-16-10-22(28)11-17-25)19-26(32)30(20(2)27(33)29-3)18-21-8-6-5-7-9-21/h5-17,20H,4,18-19H2,1-3H3,(H,29,33)/t20-/m1/s1
InChIKeySVTSTAKVKHRTDI-HXUWFJFHSA-N
MW544.07 g/mol
LogP4.10
Rot. Bonds11

About (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide

(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 125043895) has the molecular formula C27H30ClN3O5S and a molecular weight of 544.07 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide
PubChem CID125043895
Molecular FormulaC27H30ClN3O5S
Molecular Weight544.07 g/mol
Exact Mass543.16
IUPAC Name(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H30ClN3O5S/c1-4-36-24-14-12-23(13-15-24)31(37(34,35)25-16-10-22(28)11-17-25)19-26(32)30(20(2)27(33)29-3)18-21-8-6-5-7-9-21/h5-17,20H,4,18-19H2,1-3H3,(H,29,33)/t20-/m1/s1
InChIKeySVTSTAKVKHRTDI-HXUWFJFHSA-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)-4-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132687057
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 125067049
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 125066453
(2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100564311
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 125043632
2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132686114
2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132753958
2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132674229
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125051301
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
CID 125094183
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
CID 100562173
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132682021

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide (CID 125043895) is (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is SVTSTAKVKHRTDI-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H30ClN3O5S/c1-4-36-24-14-12-23(13-15-24)31(37(34,35)25-16-10-22(28)11-17-25)19-26(32)30(20(2)27(33)29-3)18-21-8-6-5-7-9-21/h5-17,20H,4,18-19H2,1-3H3,(H,29,33)/t20-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide?
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide 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 (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 125043895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).