4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide;hydrochloride

C17H23ClN4O3S — CID 120766723

IUPAC4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide;hydrochloride
SMILESCNC(=O)c1cc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cn1C.Cl
InChIInChI=1S/C17H22N4O3S.ClH/c1-19-17(22)16-8-13(9-20(16)2)25(23,24)21-10-14(15(18)11-21)12-6-4-3-5-7-12;/h3-9,14-15H,10-11,18H2,1-2H3,(H,19,22);1H/t14-,15+;/m0./s1
InChIKeySGNMFICIRBEDES-LDXVYITESA-N
MW398.92 g/mol
LogP0.92
Rot. Bonds4

About 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide;hydrochloride

4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide;hydrochloride (PubChem CID 120766723) has the molecular formula C17H23ClN4O3S and a molecular weight of 398.92 g/mol. Its IUPAC name is 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide;hydrochloride
PubChem CID120766723
Molecular FormulaC17H23ClN4O3S
Molecular Weight398.92 g/mol
Exact Mass398.12
IUPAC Name4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide;hydrochloride
SMILESCNC(=O)c1cc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cn1C.Cl
InChIInChI=1S/C17H22N4O3S.ClH/c1-19-17(22)16-8-13(9-20(16)2)25(23,24)21-10-14(15(18)11-21)12-6-4-3-5-7-12;/h3-9,14-15H,10-11,18H2,1-2H3,(H,19,22);1H/t14-,15+;/m0./s1
InChIKeySGNMFICIRBEDES-LDXVYITESA-N
XLogP0.92
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-N,1-dimethylpyrrole-2-carboxamide
CID 103576446
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 120766300
4-(3-aminopiperidin-1-yl)sulfonyl-N,1-dimethylpyrrole-2-carboxamide
CID 43605489
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N-cyclopropylbenzamide
CID 120767034
4-[3-(2,3-dihydroindol-1-ylsulfonyl)azetidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide
CID 154852961
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
CID 120766596
(3S,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767014
(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766465
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride
CID 120766960
(3S,4R)-1-(4-methoxy-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766926
(3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767196
N,1-dimethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxamide
CID 43362225

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide;hydrochloride?
The IUPAC name of 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide;hydrochloride (CID 120766723) is 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide;hydrochloride is CNC(=O)c1cc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cn1C.Cl.
What is the InChIKey of 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide;hydrochloride?
The InChIKey is SGNMFICIRBEDES-LDXVYITESA-N. The full InChI is InChI=1S/C17H22N4O3S.ClH/c1-19-17(22)16-8-13(9-20(16)2)25(23,24)21-10-14(15(18)11-21)12-6-4-3-5-7-12;/h3-9,14-15H,10-11,18H2,1-2H3,(H,19,22);1H/t14-,15+;/m0./s1.
What are the key properties of 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide;hydrochloride?
4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide;hydrochloride has a molecular weight of 398.92 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 120766723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).