(3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride

C18H23ClN2O3S — CID 120767116

IUPAC(3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C18H22N2O3S.ClH/c1-2-23-15-8-10-16(11-9-15)24(21,22)20-12-17(18(19)13-20)14-6-4-3-5-7-14;/h3-11,17-18H,2,12-13,19H2,1H3;1H/t17-,18+;/m0./s1
InChIKeyTTXKFSKYXITJDZ-CJRXIRLBSA-N
MW382.91 g/mol
LogP2.62
Rot. Bonds5

About (3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120767116) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is (3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120767116
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Name(3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C18H22N2O3S.ClH/c1-2-23-15-8-10-16(11-9-15)24(21,22)20-12-17(18(19)13-20)14-6-4-3-5-7-14;/h3-11,17-18H,2,12-13,19H2,1H3;1H/t17-,18+;/m0./s1
InChIKeyTTXKFSKYXITJDZ-CJRXIRLBSA-N
XLogP2.62
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-phenyl-1-(4-propoxyphenyl)sulfonylpyrrolidin-3-amine
CID 120766829
[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766267
(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766928
(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766929
(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406705
(3S,4R)-1-[(6-methyl-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766996
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
CID 120766596
(3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767196
N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]propanamide
CID 120766841
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
[(3R,4R)-4-phenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765631
(3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766856

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120767116) is (3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is CCOc1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl.
What is the InChIKey of (3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is TTXKFSKYXITJDZ-CJRXIRLBSA-N. The full InChI is InChI=1S/C18H22N2O3S.ClH/c1-2-23-15-8-10-16(11-9-15)24(21,22)20-12-17(18(19)13-20)14-6-4-3-5-7-14;/h3-11,17-18H,2,12-13,19H2,1H3;1H/t17-,18+;/m0./s1.
What are the key properties of (3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 382.91 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120767116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).