(3S,4R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride

C20H23ClN4O3S — CID 120766954

IUPAC(3S,4R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCOc1ccccc1-n1cc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cn1.Cl
InChIInChI=1S/C20H22N4O3S.ClH/c1-27-20-10-6-5-9-19(20)24-12-16(11-22-24)28(25,26)23-13-17(18(21)14-23)15-7-3-2-4-8-15;/h2-12,17-18H,13-14,21H2,1H3;1H/t17-,18+;/m0./s1
InChIKeyHDLVPPQIMLXRSO-CJRXIRLBSA-N
MW434.95 g/mol
LogP2.42
Rot. Bonds5

About (3S,4R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120766954) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is (3S,4R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120766954
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC Name(3S,4R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCOc1ccccc1-n1cc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cn1.Cl
InChIInChI=1S/C20H22N4O3S.ClH/c1-27-20-10-6-5-9-19(20)24-12-16(11-22-24)28(25,26)23-13-17(18(21)14-23)15-7-3-2-4-8-15;/h2-12,17-18H,13-14,21H2,1H3;1H/t17-,18+;/m0./s1
InChIKeyHDLVPPQIMLXRSO-CJRXIRLBSA-N
XLogP2.42
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine;hydrochloride
CID 119959400
(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
(3R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpiperazine
CID 124619163
(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
1-[1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978577
N-(cyclopropylmethyl)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonylpiperidin-4-amine;hydrochloride
CID 119987935
[(3R,4R)-4-phenyl-1-(1-phenylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 120766302
(3S,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767014
[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765647
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
CID 120766596

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120766954) is (3S,4R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is COc1ccccc1-n1cc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cn1.Cl.
What is the InChIKey of (3S,4R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is HDLVPPQIMLXRSO-CJRXIRLBSA-N. The full InChI is InChI=1S/C20H22N4O3S.ClH/c1-27-20-10-6-5-9-19(20)24-12-16(11-22-24)28(25,26)23-13-17(18(21)14-23)15-7-3-2-4-8-15;/h2-12,17-18H,13-14,21H2,1H3;1H/t17-,18+;/m0./s1.
What are the key properties of (3S,4R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 434.95 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120766954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).