N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide

C22H26ClN3O4S — CID 69183001

IUPACN-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
SMILESCC(=O)N1CCCC1CNC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C22H26ClN3O4S/c1-16(27)25-13-5-7-20(25)14-24-22(28)17-9-11-19(12-10-17)26(31(2,29)30)15-18-6-3-4-8-21(18)23/h3-4,6,8-12,20H,5,7,13-15H2,1-2H3,(H,24,28)
InChIKeyNOEKQURTSFXBDN-UHFFFAOYSA-N
MW463.99 g/mol
LogP3.05
Rot. Bonds7

About N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide

N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 69183001) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
PubChem CID69183001
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC NameN-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
SMILESCC(=O)N1CCCC1CNC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C22H26ClN3O4S/c1-16(27)25-13-5-7-20(25)14-24-22(28)17-9-11-19(12-10-17)26(31(2,29)30)15-18-6-3-4-8-21(18)23/h3-4,6,8-12,20H,5,7,13-15H2,1-2H3,(H,24,28)
InChIKeyNOEKQURTSFXBDN-UHFFFAOYSA-N
XLogP3.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(1-methylpiperidin-4-yl)benzamide
CID 56700074
N-[(2R)-butan-2-yl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1312128
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,4-dimethylpentan-3-yl)benzamide
CID 1311662
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 100564011
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1231482
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 21372805
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 43886405
4-[benzyl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]benzamide
CID 1295557
N-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1210619
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-phenoxyphenyl)benzamide
CID 28589773
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(1-methyl-3-phenylpyrazol-5-yl)benzamide
CID 140515247
N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide
CID 69183544

Frequently Asked Questions

What is the IUPAC name of N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide (CID 69183001) is N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide is CC(=O)N1CCCC1CNC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is NOEKQURTSFXBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-16(27)25-13-5-7-20(25)14-24-22(28)17-9-11-19(12-10-17)26(31(2,29)30)15-18-6-3-4-8-21(18)23/h3-4,6,8-12,20H,5,7,13-15H2,1-2H3,(H,24,28).
What are the key properties of N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide?
N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 463.99 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 69183001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).