4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride

C18H21Cl2N3O3S — CID 119631367

IUPAC4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClN3O3S.ClH/c19-14-5-7-15(8-6-14)21-26(24,25)17-9-3-13(4-10-17)18(23)22-11-1-2-16(22)12-20;/h3-10,16,21H,1-2,11-12,20H2;1H
InChIKeyCQANFYTYTDOTAN-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.13
Rot. Bonds5

About 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride

4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride (PubChem CID 119631367) has the molecular formula C18H21Cl2N3O3S and a molecular weight of 430.36 g/mol. Its IUPAC name is 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride
PubChem CID119631367
Molecular FormulaC18H21Cl2N3O3S
Molecular Weight430.36 g/mol
Exact Mass429.07
IUPAC Name4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClN3O3S.ClH/c19-14-5-7-15(8-6-14)21-26(24,25)17-9-3-13(4-10-17)18(23)22-11-1-2-16(22)12-20;/h3-10,16,21H,1-2,11-12,20H2;1H
InChIKeyCQANFYTYTDOTAN-UHFFFAOYSA-N
XLogP3.13
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 119633913
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide
CID 119631538
4-[2-(aminomethyl)piperidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide
CID 119468208
N-butyl-1-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50831007
1-[4-[(4-chlorophenyl)sulfamoyl]benzoyl]piperidine-3-carboxamide
CID 18159134
N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 119632871
5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride
CID 119633999
4-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide
CID 55453222
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride
CID 119633327
[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-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride (CID 119631367) is 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride is Cl.NCC1CCCN1C(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride?
The InChIKey is CQANFYTYTDOTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S.ClH/c19-14-5-7-15(8-6-14)21-26(24,25)17-9-3-13(4-10-17)18(23)22-11-1-2-16(22)12-20;/h3-10,16,21H,1-2,11-12,20H2;1H.
What are the key properties of 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride?
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride has a molecular weight of 430.36 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119631367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).