(3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride

C17H20BrClN2O2S — CID 120767178

IUPAC(3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCc1cccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1Br.Cl
InChIInChI=1S/C17H19BrN2O2S.ClH/c1-12-6-5-9-16(17(12)18)23(21,22)20-10-14(15(19)11-20)13-7-3-2-4-8-13;/h2-9,14-15H,10-11,19H2,1H3;1H/t14-,15+;/m0./s1
InChIKeyZCGXYGHBEKNADV-LDXVYITESA-N
MW431.78 g/mol
LogP3.29
Rot. Bonds3

About (3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120767178) has the molecular formula C17H20BrClN2O2S and a molecular weight of 431.78 g/mol. Its IUPAC name is (3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120767178
Molecular FormulaC17H20BrClN2O2S
Molecular Weight431.78 g/mol
Exact Mass430.01
IUPAC Name(3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCc1cccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1Br.Cl
InChIInChI=1S/C17H19BrN2O2S.ClH/c1-12-6-5-9-16(17(12)18)23(21,22)20-10-14(15(19)11-20)13-7-3-2-4-8-13;/h2-9,14-15H,10-11,19H2,1H3;1H/t14-,15+;/m0./s1
InChIKeyZCGXYGHBEKNADV-LDXVYITESA-N
XLogP3.29
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.78
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-(4-bromo-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766932
(3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767198
[(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765783
2-(3-amino-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 90406021
(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
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 90406023
(3S,4R)-1-(2-bromo-5-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767093
(3S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767233
(3S,4R)-1-[2-(methoxymethyl)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766979
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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120767178) is (3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is Cc1cccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1Br.Cl.
What is the InChIKey of (3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is ZCGXYGHBEKNADV-LDXVYITESA-N. The full InChI is InChI=1S/C17H19BrN2O2S.ClH/c1-12-6-5-9-16(17(12)18)23(21,22)20-10-14(15(19)11-20)13-7-3-2-4-8-13;/h2-9,14-15H,10-11,19H2,1H3;1H/t14-,15+;/m0./s1.
What are the key properties of (3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 431.78 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120767178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).