(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide

C31H38ClN3O5S — CID 125073366

IUPAC(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-5-40-28-15-13-27(14-16-28)35(41(38,39)29-17-11-26(32)12-18-29)22-30(36)34(20-19-25-9-7-6-8-10-25)24(4)31(37)33-21-23(2)3/h6-18,23-24H,5,19-22H2,1-4H3,(H,33,37)/t24-/m1/s1
InChIKeyNHKFVTNOQBIRPN-XMMPIXPASA-N
MW600.18 g/mol
LogP5.17
Rot. Bonds14

About (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide (PubChem CID 125073366) has the molecular formula C31H38ClN3O5S and a molecular weight of 600.18 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
PubChem CID125073366
Molecular FormulaC31H38ClN3O5S
Molecular Weight600.18 g/mol
Exact Mass599.22
IUPAC Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-5-40-28-15-13-27(14-16-28)35(41(38,39)29-17-11-26(32)12-18-29)22-30(36)34(20-19-25-9-7-6-8-10-25)24(4)31(37)33-21-23(2)3/h6-18,23-24H,5,19-22H2,1-4H3,(H,33,37)/t24-/m1/s1
InChIKeyNHKFVTNOQBIRPN-XMMPIXPASA-N
XLogP5.17
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.18
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532934
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 125068108
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132750351
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132745435
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 125066453
(2R)-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 125080493
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125100996
2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132753958
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132688109
(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532996
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532966
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132742194

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide (CID 125073366) is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide is CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide?
The InChIKey is NHKFVTNOQBIRPN-XMMPIXPASA-N. The full InChI is InChI=1S/C31H38ClN3O5S/c1-5-40-28-15-13-27(14-16-28)35(41(38,39)29-17-11-26(32)12-18-29)22-30(36)34(20-19-25-9-7-6-8-10-25)24(4)31(37)33-21-23(2)3/h6-18,23-24H,5,19-22H2,1-4H3,(H,33,37)/t24-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide?
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide has a molecular weight of 600.18 g/mol, XLogP of 5.17, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125073366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).