2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid

C12H15ClN2O4S — CID 89132227

IUPAC2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid
SMILESCOC(=O)Nc1ccc(S(=O)O)c([C@@H]2CCCN2Cl)c1
InChIInChI=1S/C12H15ClN2O4S/c1-19-12(16)14-8-4-5-11(20(17)18)9(7-8)10-3-2-6-15(10)13/h4-5,7,10H,2-3,6H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyRKKHOOODYNPLBQ-JTQLQIEISA-N
MW318.78 g/mol
LogP2.74
Rot. Bonds3

About 2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid

2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid (PubChem CID 89132227) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid.

Molecular Properties

Compound Name2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid
PubChem CID89132227
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid
SMILESCOC(=O)Nc1ccc(S(=O)O)c([C@@H]2CCCN2Cl)c1
InChIInChI=1S/C12H15ClN2O4S/c1-19-12(16)14-8-4-5-11(20(17)18)9(7-8)10-3-2-6-15(10)13/h4-5,7,10H,2-3,6H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyRKKHOOODYNPLBQ-JTQLQIEISA-N
XLogP2.74
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid
CID 70953763
methyl N-(3-fluoro-4-piperidin-1-ylphenyl)carbamate
CID 90707355
4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate
CID 70953762
(2R)-N-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 51856038
methyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 18932212
methyl 7-(methoxycarbonylamino)-4-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
CID 19908928
methyl N-[3-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]phenyl]carbamate
CID 87035285
methyl N-[3-[(2R)-1-[(2S)-2-(3-carbamoyl-5-methylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylsulfonylphenyl]carbamate
CID 163819084
tert-butyl N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]carbamate
CID 55388968
methyl N-[3-[(1-methylazepan-4-yl)amino]phenyl]carbamate
CID 65070487
methyl N-[3-[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-4-sulfanylphenyl]carbamate
CID 70953777
N-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46615040

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid?
The IUPAC name of 2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid (CID 89132227) is 2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid.
What is the SMILES notation for 2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid?
The canonical SMILES for 2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid is COC(=O)Nc1ccc(S(=O)O)c([C@@H]2CCCN2Cl)c1.
What is the InChIKey of 2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid?
The InChIKey is RKKHOOODYNPLBQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-19-12(16)14-8-4-5-11(20(17)18)9(7-8)10-3-2-6-15(10)13/h4-5,7,10H,2-3,6H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid?
2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid has a molecular weight of 318.78 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid is sourced from PubChem (CID 89132227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).