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

C18H25ClN2O2S2 — CID 120766657

IUPAC(3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)s1.Cl
InChIInChI=1S/C18H24N2O2S2.ClH/c1-18(2,3)16-9-10-17(23-16)24(21,22)20-11-14(15(19)12-20)13-7-5-4-6-8-13;/h4-10,14-15H,11-12,19H2,1-3H3;1H/t14-,15+;/m0./s1
InChIKeySQHJSFSDIHGWBZ-LDXVYITESA-N
MW401.00 g/mol
LogP3.58
Rot. Bonds3

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

(3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120766657) has the molecular formula C18H25ClN2O2S2 and a molecular weight of 401.00 g/mol. Its IUPAC name is (3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120766657
Molecular FormulaC18H25ClN2O2S2
Molecular Weight401.00 g/mol
Exact Mass400.10
IUPAC Name(3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)s1.Cl
InChIInChI=1S/C18H24N2O2S2.ClH/c1-18(2,3)16-9-10-17(23-16)24(21,22)20-11-14(15(19)12-20)13-7-5-4-6-8-13;/h4-10,14-15H,11-12,19H2,1-3H3;1H/t14-,15+;/m0./s1
InChIKeySQHJSFSDIHGWBZ-LDXVYITESA-N
XLogP3.58
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.00
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-phenyl-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 120766691
(3S,4R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
CID 120767173
(3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767198
[(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766027
1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959754
(3S,4R)-1-(5-methylfuran-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766530
(3S,4R)-4-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine
CID 120767028
(3S,4R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonyl]-4-phenylpyrrolidin-3-amine
CID 120766436
(3S,4R)-1-(4-bromo-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766932
(3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767178
(3S,4R)-3-amino-4-phenyl-N-propan-2-ylpyrrolidine-1-sulfonamide;hydrochloride
CID 120876883
(3S,4R)-1-(3-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767063

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120766657) is (3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)s1.Cl.
What is the InChIKey of (3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is SQHJSFSDIHGWBZ-LDXVYITESA-N. The full InChI is InChI=1S/C18H24N2O2S2.ClH/c1-18(2,3)16-9-10-17(23-16)24(21,22)20-11-14(15(19)12-20)13-7-5-4-6-8-13;/h4-10,14-15H,11-12,19H2,1-3H3;1H/t14-,15+;/m0./s1.
What are the key properties of (3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 401.00 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(5-tert-butylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120766657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).