5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride

C16H26ClN3O3S — CID 119412837

IUPAC5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)N2CC[C@@H](N)C2)ccc1C.Cl
InChIInChI=1S/C16H25N3O3S.ClH/c1-4-19(5-2)23(21,22)15-10-13(7-6-12(15)3)16(20)18-9-8-14(17)11-18;/h6-7,10,14H,4-5,8-9,11,17H2,1-3H3;1H/t14-;/m1./s1
InChIKeyRMSVQJVRZCXZLJ-PFEQFJNWSA-N
MW375.92 g/mol
LogP1.62
Rot. Bonds5

About 5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride

5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride (PubChem CID 119412837) has the molecular formula C16H26ClN3O3S and a molecular weight of 375.92 g/mol. Its IUPAC name is 5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride
PubChem CID119412837
Molecular FormulaC16H26ClN3O3S
Molecular Weight375.92 g/mol
Exact Mass375.14
IUPAC Name5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)N2CC[C@@H](N)C2)ccc1C.Cl
InChIInChI=1S/C16H25N3O3S.ClH/c1-4-19(5-2)23(21,22)15-10-13(7-6-12(15)3)16(20)18-9-8-14(17)11-18;/h6-7,10,14H,4-5,8-9,11,17H2,1-3H3;1H/t14-;/m1./s1
InChIKeyRMSVQJVRZCXZLJ-PFEQFJNWSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-2-methyl-5-[4-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119546294
5-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide
CID 119520286
N,N-diethyl-2-methyl-5-[4-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 119563375
N,N-diethyl-5-(4-methoxypiperidine-1-carbonyl)-2-methylbenzenesulfonamide
CID 55480785
(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119483089
(3-aminopiperidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 119378692
N,N-diethyl-2-methyl-5-(9-methyl-6-azaspiro[3.5]nonane-6-carbonyl)benzenesulfonamide
CID 75440741
5-[2-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride
CID 119437192
N,N-diethyl-5-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide
CID 55849954
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide
CID 9295967
1-[3-(diethylsulfamoyl)-4-methylbenzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55951754
[(3R)-3-aminopyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone;hydrochloride
CID 119413588

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of 5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride (CID 119412837) is 5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride is CCN(CC)S(=O)(=O)c1cc(C(=O)N2CC[C@@H](N)C2)ccc1C.Cl.
What is the InChIKey of 5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride?
The InChIKey is RMSVQJVRZCXZLJ-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H25N3O3S.ClH/c1-4-19(5-2)23(21,22)15-10-13(7-6-12(15)3)16(20)18-9-8-14(17)11-18;/h6-7,10,14H,4-5,8-9,11,17H2,1-3H3;1H/t14-;/m1./s1.
What are the key properties of 5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride?
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride has a molecular weight of 375.92 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-aminopyrrolidine-1-carbonyl]-N,N-diethyl-2-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119412837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).