methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride

C18H20Cl2N2O4S — CID 120766960

IUPACmethyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride
SMILESCOC(=O)c1cc(Cl)cc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C18H19ClN2O4S.ClH/c1-25-18(22)13-7-14(19)9-15(8-13)26(23,24)21-10-16(17(20)11-21)12-5-3-2-4-6-12;/h2-9,16-17H,10-11,20H2,1H3;1H/t16-,17+;/m0./s1
InChIKeyPQMULSZQMXTAKP-MCJVGQIASA-N
MW431.34 g/mol
LogP2.66
Rot. Bonds4

About methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride

methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride (PubChem CID 120766960) has the molecular formula C18H20Cl2N2O4S and a molecular weight of 431.34 g/mol. Its IUPAC name is methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride
PubChem CID120766960
Molecular FormulaC18H20Cl2N2O4S
Molecular Weight431.34 g/mol
Exact Mass430.05
IUPAC Namemethyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride
SMILESCOC(=O)c1cc(Cl)cc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C18H19ClN2O4S.ClH/c1-25-18(22)13-7-14(19)9-15(8-13)26(23,24)21-10-16(17(20)11-21)12-5-3-2-4-6-12;/h2-9,16-17H,10-11,20H2,1H3;1H/t16-,17+;/m0./s1
InChIKeyPQMULSZQMXTAKP-MCJVGQIASA-N
XLogP2.66
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
CID 120766596
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 120766842
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate
CID 120767147
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate
CID 120766889
(3S,4R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766635
(3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767196
(3S,4R)-1-(4-methoxy-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766926
(3S,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767014
(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406705
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 120767141
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N-cyclopropylbenzamide
CID 120767034
(3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766856

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride?
The IUPAC name of methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride (CID 120766960) is methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride?
The canonical SMILES for methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride is COC(=O)c1cc(Cl)cc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.Cl.
What is the InChIKey of methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride?
The InChIKey is PQMULSZQMXTAKP-MCJVGQIASA-N. The full InChI is InChI=1S/C18H19ClN2O4S.ClH/c1-25-18(22)13-7-14(19)9-15(8-13)26(23,24)21-10-16(17(20)11-21)12-5-3-2-4-6-12;/h2-9,16-17H,10-11,20H2,1H3;1H/t16-,17+;/m0./s1.
What are the key properties of methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride?
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride has a molecular weight of 431.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride is sourced from PubChem (CID 120766960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).