[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride

C20H25ClN2O3S — CID 119631125

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCCC3CN)cc2)cc1.Cl
InChIInChI=1S/C20H24N2O3S.ClH/c1-15-4-10-19(11-5-15)26(24,25)14-16-6-8-17(9-7-16)20(23)22-12-2-3-18(22)13-21;/h4-11,18H,2-3,12-14,21H2,1H3;1H
InChIKeyBHFBDVLAWROTNH-UHFFFAOYSA-N
MW408.95 g/mol
LogP2.95
Rot. Bonds5

About [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride (PubChem CID 119631125) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride
PubChem CID119631125
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCCC3CN)cc2)cc1.Cl
InChIInChI=1S/C20H24N2O3S.ClH/c1-15-4-10-19(11-5-15)26(24,25)14-16-6-8-17(9-7-16)20(23)22-12-2-3-18(22)13-21;/h4-11,18H,2-3,12-14,21H2,1H3;1H
InChIKeyBHFBDVLAWROTNH-UHFFFAOYSA-N
XLogP2.95
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethylpiperidin-1-yl)-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone
CID 87000434
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride
CID 119633506
[2-(aminomethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 119468234
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride
CID 119631027
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide
CID 119631538
[2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride
CID 119469703
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 124689277
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119630987
[4-(aminomethyl)phenyl]-(2-ethylpyrrolidin-1-yl)methanone
CID 55029111
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride
CID 119631367
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride (CID 119631125) is [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride is Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCCC3CN)cc2)cc1.Cl.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride?
The InChIKey is BHFBDVLAWROTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S.ClH/c1-15-4-10-19(11-5-15)26(24,25)14-16-6-8-17(9-7-16)20(23)22-12-2-3-18(22)13-21;/h4-11,18H,2-3,12-14,21H2,1H3;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride has a molecular weight of 408.95 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 119631125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).