(3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride

C16H21ClN2O2S2 — CID 120767198

IUPAC(3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCc1cc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c(C)s1.Cl
InChIInChI=1S/C16H20N2O2S2.ClH/c1-11-8-16(12(2)21-11)22(19,20)18-9-14(15(17)10-18)13-6-4-3-5-7-13;/h3-8,14-15H,9-10,17H2,1-2H3;1H/t14-,15+;/m0./s1
InChIKeyFLGZGBBDOFHZRP-LDXVYITESA-N
MW372.94 g/mol
LogP2.90
Rot. Bonds3

About (3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120767198) has the molecular formula C16H21ClN2O2S2 and a molecular weight of 372.94 g/mol. Its IUPAC name is (3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120767198
Molecular FormulaC16H21ClN2O2S2
Molecular Weight372.94 g/mol
Exact Mass372.07
IUPAC Name(3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCc1cc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c(C)s1.Cl
InChIInChI=1S/C16H20N2O2S2.ClH/c1-11-8-16(12(2)21-11)22(19,20)18-9-14(15(17)10-18)13-6-4-3-5-7-13;/h3-8,14-15H,9-10,17H2,1-2H3;1H/t14-,15+;/m0./s1
InChIKeyFLGZGBBDOFHZRP-LDXVYITESA-N
XLogP2.90
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.94
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-(4-bromo-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766932
(3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
CID 120766436
(3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767178
(3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766657
(3S,4R)-1-(5-methylfuran-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766530
(3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
CID 120767173
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 120766842
(3S,4R)-1-(3-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767063
(3S,4R)-1-(4-methoxy-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766926
(3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766856
(3S,4R)-4-phenyl-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 120766691
(3S,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767014

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120767198) is (3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is Cc1cc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c(C)s1.Cl.
What is the InChIKey of (3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is FLGZGBBDOFHZRP-LDXVYITESA-N. The full InChI is InChI=1S/C16H20N2O2S2.ClH/c1-11-8-16(12(2)21-11)22(19,20)18-9-14(15(17)10-18)13-6-4-3-5-7-13;/h3-8,14-15H,9-10,17H2,1-2H3;1H/t14-,15+;/m0./s1.
What are the key properties of (3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 372.94 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120767198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).