2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide

C22H28ClN3O4S — CID 132676796

IUPAC2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H28ClN3O4S/c1-4-20(22(28)24-5-2)25(15-17-11-13-18(23)14-12-17)21(27)16-26(31(3,29)30)19-9-7-6-8-10-19/h6-14,20H,4-5,15-16H2,1-3H3,(H,24,28)
InChIKeyOVUGIYGGCSLGLZ-UHFFFAOYSA-N
MW466.00 g/mol
LogP3.05
Rot. Bonds10

About 2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide

2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide (PubChem CID 132676796) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
PubChem CID132676796
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H28ClN3O4S/c1-4-20(22(28)24-5-2)25(15-17-11-13-18(23)14-12-17)21(27)16-26(31(3,29)30)19-9-7-6-8-10-19/h6-14,20H,4-5,15-16H2,1-3H3,(H,24,28)
InChIKeyOVUGIYGGCSLGLZ-UHFFFAOYSA-N
XLogP3.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132687242
2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132944772
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573052
2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132677555
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132944695
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559274
(2R)-2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide
CID 100572989
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132684016
(2R)-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100573279
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132679438
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132739954
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132739845

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide (CID 132676796) is 2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The InChIKey is OVUGIYGGCSLGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c1-4-20(22(28)24-5-2)25(15-17-11-13-18(23)14-12-17)21(27)16-26(31(3,29)30)19-9-7-6-8-10-19/h6-14,20H,4-5,15-16H2,1-3H3,(H,24,28).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?
2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide has a molecular weight of 466.00 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132676796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).