3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride

C16H26ClN3O3S — CID 119632815

IUPAC3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCCC2CN)c1.Cl
InChIInChI=1S/C16H25N3O3S.ClH/c1-12(2)18(3)23(21,22)15-8-4-6-13(10-15)16(20)19-9-5-7-14(19)11-17;/h4,6,8,10,12,14H,5,7,9,11,17H2,1-3H3;1H
InChIKeyQWWKETUZNVKATR-UHFFFAOYSA-N
MW375.92 g/mol
LogP1.70
Rot. Bonds5

About 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride

3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride (PubChem CID 119632815) has the molecular formula C16H26ClN3O3S and a molecular weight of 375.92 g/mol. Its IUPAC name is 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride
PubChem CID119632815
Molecular FormulaC16H26ClN3O3S
Molecular Weight375.92 g/mol
Exact Mass375.14
IUPAC Name3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCCC2CN)c1.Cl
InChIInChI=1S/C16H25N3O3S.ClH/c1-12(2)18(3)23(21,22)15-8-4-6-13(10-15)16(20)19-9-5-7-14(19)11-17;/h4,6,8,10,12,14H,5,7,9,11,17H2,1-3H3;1H
InChIKeyQWWKETUZNVKATR-UHFFFAOYSA-N
XLogP1.70
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.92
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119633746
3-[2-(1-aminoethyl)piperidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119436148
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119411388
3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 35810133
3-[3-[2-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-1,1-dimethylurea
CID 119633495
[2-(aminomethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone
CID 119467046
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-ethyl-N-methylbenzamide;hydrochloride
CID 119634691
3-[(2R)-2-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]-N-methoxy-N-methylbenzenesulfonamide
CID 52517146
N-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 119396945
3-[2-(aminomethyl)piperidine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 119466674
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119634499
3-(2-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 54885699

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride (CID 119632815) is 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride is CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCCC2CN)c1.Cl.
What is the InChIKey of 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride?
The InChIKey is QWWKETUZNVKATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S.ClH/c1-12(2)18(3)23(21,22)15-8-4-6-13(10-15)16(20)19-9-5-7-14(19)11-17;/h4,6,8,10,12,14H,5,7,9,11,17H2,1-3H3;1H.
What are the key properties of 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride?
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride has a molecular weight of 375.92 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119632815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).