N-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide

C21H27FN2O2S — CID 14307755

IUPACN-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCF)CC2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H27FN2O2S/c1-18-7-9-21(10-8-18)27(25,26)24(14-12-22)17-20-11-13-23(16-20)15-19-5-3-2-4-6-19/h2-10,20H,11-17H2,1H3
InChIKeyNRTZIBWZRPGPJJ-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.48
Rot. Bonds8

About N-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide

N-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide (PubChem CID 14307755) has the molecular formula C21H27FN2O2S and a molecular weight of 390.52 g/mol. Its IUPAC name is N-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide
PubChem CID14307755
Molecular FormulaC21H27FN2O2S
Molecular Weight390.52 g/mol
Exact Mass390.18
IUPAC NameN-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCF)CC2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H27FN2O2S/c1-18-7-9-21(10-8-18)27(25,26)24(14-12-22)17-20-11-13-23(16-20)15-19-5-3-2-4-6-19/h2-10,20H,11-17H2,1H3
InChIKeyNRTZIBWZRPGPJJ-UHFFFAOYSA-N
XLogP3.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
N-(1-benzylpiperidin-4-yl)-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
CID 42878689
N-benzyl-N-(cyclopropylmethyl)-4-(pyrrolidin-1-ylmethyl)benzenesulfonamide
CID 71050438
N-[(1-benzylpiperidin-3-yl)methyl]-7-methoxy-N-(2-methoxyethyl)naphthalene-2-sulfonamide
CID 178110631
N-(cyclopropylmethyl)-4-methyl-N-propylbenzenesulfonamide
CID 23996210
[(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 125492485
N-[[1-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl]-N-(2-methoxyethyl)naphthalene-2-sulfonamide
CID 178110603
N'-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N'-cyclopropylethane-1,2-diamine
CID 96552859
1-benzyl-3-ethylpyrrolidine
CID 12648208
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
N-benzyl-N-(cyclopropylmethyl)-4-(piperazin-1-ylmethyl)benzenesulfonamide
CID 59826270
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide (CID 14307755) is N-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCF)CC2CCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of N-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide?
The InChIKey is NRTZIBWZRPGPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O2S/c1-18-7-9-21(10-8-18)27(25,26)24(14-12-22)17-20-11-13-23(16-20)15-19-5-3-2-4-6-19/h2-10,20H,11-17H2,1H3.
What are the key properties of N-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide?
N-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide has a molecular weight of 390.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrolidin-3-yl)methyl]-N-(2-fluoroethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 14307755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).