4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C22H27ClN2O3S — CID 132670385

IUPAC4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCC(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(C)c(C)c1
InChIInChI=1S/C22H27ClN2O3S/c1-4-20(17-8-7-15(2)16(3)13-17)24-22(26)18-9-10-19(23)21(14-18)29(27,28)25-11-5-6-12-25/h7-10,13-14,20H,4-6,11-12H2,1-3H3,(H,24,26)
InChIKeyXKSAWEDWHOPKQQ-UHFFFAOYSA-N
MW434.99 g/mol
LogP4.62
Rot. Bonds6

About 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide

4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 132670385) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID132670385
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC Name4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCC(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(C)c(C)c1
InChIInChI=1S/C22H27ClN2O3S/c1-4-20(17-8-7-15(2)16(3)13-17)24-22(26)18-9-10-19(23)21(14-18)29(27,28)25-11-5-6-12-25/h7-10,13-14,20H,4-6,11-12H2,1-3H3,(H,24,26)
InChIKeyXKSAWEDWHOPKQQ-UHFFFAOYSA-N
XLogP4.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94020029
3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide
CID 132674694
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide
CID 100531608
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013311
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013312
3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
CID 133191357
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 43876229
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 133162026
N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100683262
N-[(1R)-1-(3,4-dimethylphenyl)propyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 94014052
(2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 41259616

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 132670385) is 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide is CCC(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(C)c(C)c1.
What is the InChIKey of 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is XKSAWEDWHOPKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3S/c1-4-20(17-8-7-15(2)16(3)13-17)24-22(26)18-9-10-19(23)21(14-18)29(27,28)25-11-5-6-12-25/h7-10,13-14,20H,4-6,11-12H2,1-3H3,(H,24,26).
What are the key properties of 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 434.99 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 132670385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).