N-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C22H28N2O3S — CID 132661342

IUPACN-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCC(NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(C)cc1C
InChIInChI=1S/C22H28N2O3S/c1-4-21(20-11-10-16(2)14-17(20)3)23-22(25)18-8-7-9-19(15-18)28(26,27)24-12-5-6-13-24/h7-11,14-15,21H,4-6,12-13H2,1-3H3,(H,23,25)
InChIKeyLUZPBPHTJCHJME-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.97
Rot. Bonds6

About N-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 132661342) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID132661342
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCC(NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(C)cc1C
InChIInChI=1S/C22H28N2O3S/c1-4-21(20-11-10-16(2)14-17(20)3)23-22(25)18-8-7-9-19(15-18)28(26,27)24-12-5-6-13-24/h7-11,14-15,21H,4-6,12-13H2,1-3H3,(H,23,25)
InChIKeyLUZPBPHTJCHJME-UHFFFAOYSA-N
XLogP3.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,4-dimethylphenyl)propyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 132668513
3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 53285860
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 99131768
N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
(3S)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide
CID 125072492
N-[(2S)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 92527690
N-[1-(2,4-dimethylphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 133167103
(3S)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125076664
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9262298
N-[(1R)-1-(2,4-dimethylphenyl)propyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 94014114
N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 132664657
N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907606

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 132661342) is N-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide is CCC(NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(C)cc1C.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is LUZPBPHTJCHJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-4-21(20-11-10-16(2)14-17(20)3)23-22(25)18-8-7-9-19(15-18)28(26,27)24-12-5-6-13-24/h7-11,14-15,21H,4-6,12-13H2,1-3H3,(H,23,25).
What are the key properties of N-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 400.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 132661342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).