4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid

C12H15ClN2O4S — CID 89132200

IUPAC4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid
SMILESCOC(=O)C1CCN(Cl)C1c1cc(N)ccc1S(=O)O
InChIInChI=1S/C12H15ClN2O4S/c1-19-12(16)8-4-5-15(13)11(8)9-6-7(14)2-3-10(9)20(17)18/h2-3,6,8,11H,4-5,14H2,1H3,(H,17,18)
InChIKeyAGNLQGPJBUJXFG-UHFFFAOYSA-N
MW318.78 g/mol
LogP1.54
Rot. Bonds3

About 4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid

4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid (PubChem CID 89132200) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid.

Molecular Properties

Compound Name4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid
PubChem CID89132200
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid
SMILESCOC(=O)C1CCN(Cl)C1c1cc(N)ccc1S(=O)O
InChIInChI=1S/C12H15ClN2O4S/c1-19-12(16)8-4-5-15(13)11(8)9-6-7(14)2-3-10(9)20(17)18/h2-3,6,8,11H,4-5,14H2,1H3,(H,17,18)
InChIKeyAGNLQGPJBUJXFG-UHFFFAOYSA-N
XLogP1.54
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid
CID 89132227
trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
CID 124585525
methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 139840356
4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid
CID 70953763
methyl (1S,3S,8R)-5'-amino-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 11889776
methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
CID 146256432
methyl (2S,3R)-1-(2-chloroacetyl)-2-phenylpyrrolidine-3-carboxylate
CID 154856703
methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43473909
methyl 1-carbamoyl-2-methylpyrrolidine-3-carboxylate
CID 130605326
methyl (3R)-6-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 99908919
methyl (2R,3S)-1-methyl-2-phenylpiperidine-3-carboxylate
CID 150173428
trans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate
CID 11416053

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid?
The IUPAC name of 4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid (CID 89132200) is 4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid.
What is the SMILES notation for 4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid?
The canonical SMILES for 4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid is COC(=O)C1CCN(Cl)C1c1cc(N)ccc1S(=O)O.
What is the InChIKey of 4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid?
The InChIKey is AGNLQGPJBUJXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-19-12(16)8-4-5-15(13)11(8)9-6-7(14)2-3-10(9)20(17)18/h2-3,6,8,11H,4-5,14H2,1H3,(H,17,18).
What are the key properties of 4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid?
4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid has a molecular weight of 318.78 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid is sourced from PubChem (CID 89132200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).