2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide

C21H25ClN2O3S — CID 30397953

IUPAC2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc(C)cc1
InChIInChI=1S/C21H25ClN2O3S/c1-3-20(16-8-6-15(2)7-9-16)23-21(25)18-14-17(10-11-19(18)22)28(26,27)24-12-4-5-13-24/h6-11,14,20H,3-5,12-13H2,1-2H3,(H,23,25)/t20-/m1/s1
InChIKeyJMCNBASVXWWVNS-HXUWFJFHSA-N
MW420.96 g/mol
LogP4.31
Rot. Bonds6

About 2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 30397953) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID30397953
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc(C)cc1
InChIInChI=1S/C21H25ClN2O3S/c1-3-20(16-8-6-15(2)7-9-16)23-21(25)18-14-17(10-11-19(18)22)28(26,27)24-12-4-5-13-24/h6-11,14,20H,3-5,12-13H2,1-2H3,(H,23,25)/t20-/m1/s1
InChIKeyJMCNBASVXWWVNS-HXUWFJFHSA-N
XLogP4.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(1S)-1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969452
2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide
CID 43000663
2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 94012354
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide
CID 94028099
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43908230
2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875457
2-methyl-N-[(1S)-1-phenylpropyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 99130880
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 99131768
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94020029
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 133184802
2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92681418
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-phenylpropyl]benzamide
CID 92672265

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 30397953) is 2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide is CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc(C)cc1.
What is the InChIKey of 2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is JMCNBASVXWWVNS-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-3-20(16-8-6-15(2)7-9-16)23-21(25)18-14-17(10-11-19(18)22)28(26,27)24-12-4-5-13-24/h6-11,14,20H,3-5,12-13H2,1-2H3,(H,23,25)/t20-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 420.96 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 30397953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).