2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide

C31H38ClN3O5S — CID 132750179

IUPAC2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(CC)C(=O)NCC(C)C)c2ccccc2)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-5-29(31(37)33-20-23(3)4)34(21-24-12-10-11-15-28(24)32)30(36)22-35(25-13-8-7-9-14-25)41(38,39)27-18-16-26(17-19-27)40-6-2/h7-19,23,29H,5-6,20-22H2,1-4H3,(H,33,37)
InChIKeyZCLKOHYAQQJSIF-UHFFFAOYSA-N
MW600.18 g/mol
LogP5.51
Rot. Bonds14

About 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide

2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132750179) has the molecular formula C31H38ClN3O5S and a molecular weight of 600.18 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132750179
Molecular FormulaC31H38ClN3O5S
Molecular Weight600.18 g/mol
Exact Mass599.22
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(CC)C(=O)NCC(C)C)c2ccccc2)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-5-29(31(37)33-20-23(3)4)34(21-24-12-10-11-15-28(24)32)30(36)22-35(25-13-8-7-9-14-25)41(38,39)27-18-16-26(17-19-27)40-6-2/h7-19,23,29H,5-6,20-22H2,1-4H3,(H,33,37)
InChIKeyZCLKOHYAQQJSIF-UHFFFAOYSA-N
XLogP5.51
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 ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132753394
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132691681
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 125082212
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132747243
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132750435
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylbutanamide
CID 132695971
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125076985
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171399
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100565582
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125073235
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132753901
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125071050

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (CID 132750179) is 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(CC)C(=O)NCC(C)C)c2ccccc2)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is ZCLKOHYAQQJSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O5S/c1-5-29(31(37)33-20-23(3)4)34(21-24-12-10-11-15-28(24)32)30(36)22-35(25-13-8-7-9-14-25)41(38,39)27-18-16-26(17-19-27)40-6-2/h7-19,23,29H,5-6,20-22H2,1-4H3,(H,33,37).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 600.18 g/mol, XLogP of 5.51, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132750179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).