N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide

C22H28N2O3S — CID 133166385

IUPACN-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCc1ccc(C(C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C22H28N2O3S/c1-4-18-8-11-19(12-9-18)17(3)23-22(25)20-10-7-16(2)21(15-20)28(26,27)24-13-5-6-14-24/h7-12,15,17H,4-6,13-14H2,1-3H3,(H,23,25)
InChIKeyQWXWLUFSUAOORL-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.83
Rot. Bonds6

About N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide

N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 133166385) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID133166385
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCc1ccc(C(C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C22H28N2O3S/c1-4-18-8-11-19(12-9-18)17(3)23-22(25)20-10-7-16(2)21(15-20)28(26,27)24-13-5-6-14-24/h7-12,15,17H,4-6,13-14H2,1-3H3,(H,23,25)
InChIKeyQWXWLUFSUAOORL-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 16548347
N-[(1S)-1-(4-ethylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 51857370
4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968784
4-methyl-3-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217956
4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 93486226
3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide
CID 132674694
4-methyl-N-[(2R)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8923305
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide
CID 28635502
3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
CID 133191357
4-methyl-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 43875754
N-[4-[(2R)-butan-2-yl]phenyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7935740
N-(1-amino-4-methylpentan-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 119588472

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide (CID 133166385) is N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide is CCc1ccc(C(C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is QWXWLUFSUAOORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-4-18-8-11-19(12-9-18)17(3)23-22(25)20-10-7-16(2)21(15-20)28(26,27)24-13-5-6-14-24/h7-12,15,17H,4-6,13-14H2,1-3H3,(H,23,25).
What are the key properties of N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 400.54 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 133166385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).