2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride

C21H29ClN2O2S — CID 53465410

IUPAC2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride
SMILESCC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1.Cl
InChIInChI=1S/C21H28N2O2S.ClH/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23;/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3;1H
InChIKeyWRNZYMZEVIVCFL-UHFFFAOYSA-N
MW409.00 g/mol
LogP4.31
Rot. Bonds7

About 2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride

2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride (PubChem CID 53465410) has the molecular formula C21H29ClN2O2S and a molecular weight of 409.00 g/mol. Its IUPAC name is 2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride
PubChem CID53465410
Molecular FormulaC21H29ClN2O2S
Molecular Weight409.00 g/mol
Exact Mass408.16
IUPAC Name2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride
SMILESCC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1.Cl
InChIInChI=1S/C21H28N2O2S.ClH/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23;/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3;1H
InChIKeyWRNZYMZEVIVCFL-UHFFFAOYSA-N
XLogP4.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.00
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pf-04455242
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4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 24885664
N-(cyclopropylmethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
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3-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 44254050
N-ethyl-3-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 44254134
N-(2-(3-(4-(aminomethyl)phenyl)propylamino)ethyl)benzenesulfonamide
CID 44411626

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride?
The IUPAC name of 2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride (CID 53465410) is 2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride?
The canonical SMILES for 2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride is CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1.Cl.
What is the InChIKey of 2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride?
The InChIKey is WRNZYMZEVIVCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S.ClH/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23;/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3;1H.
What are the key properties of 2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride?
2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride has a molecular weight of 409.00 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 53465410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).