2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide

C22H27ClN2O3S — CID 92681418

IUPAC2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccccc1
InChIInChI=1S/C22H27ClN2O3S/c1-16(2)14-21(17-8-4-3-5-9-17)24-22(26)19-15-18(10-11-20(19)23)29(27,28)25-12-6-7-13-25/h3-5,8-11,15-16,21H,6-7,12-14H2,1-2H3,(H,24,26)/t21-/m1/s1
InChIKeyRIGZJBYQTMXWSA-OAQYLSRUSA-N
MW434.99 g/mol
LogP4.64
Rot. Bonds7

About 2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 92681418) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID92681418
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC Name2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccccc1
InChIInChI=1S/C22H27ClN2O3S/c1-16(2)14-21(17-8-4-3-5-9-17)24-22(26)19-15-18(10-11-20(19)23)29(27,28)25-12-6-7-13-25/h3-5,8-11,15-16,21H,6-7,12-14H2,1-2H3,(H,24,26)/t21-/m1/s1
InChIKeyRIGZJBYQTMXWSA-OAQYLSRUSA-N
XLogP4.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(3-methyl-1-phenylbutyl)-5-morpholin-4-ylsulfonylbenzamide
CID 43875346
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide
CID 94028099
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 46763173
2-chloro-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106
N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 132664657
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55430343
2-methyl-N-[(1S)-1-phenylpropyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 99130880
4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 43876229
2-chloro-N-(3-methyl-1-phenylbutyl)-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55371507
2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 30397953
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 92882514
2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28631183

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 92681418) is 2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide is CC(C)C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccccc1.
What is the InChIKey of 2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is RIGZJBYQTMXWSA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27ClN2O3S/c1-16(2)14-21(17-8-4-3-5-9-17)24-22(26)19-15-18(10-11-20(19)23)29(27,28)25-12-6-7-13-25/h3-5,8-11,15-16,21H,6-7,12-14H2,1-2H3,(H,24,26)/t21-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 434.99 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 92681418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).