3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid

C14H18N2O6S — CID 126427180

IUPAC3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid
SMILESCOc1cc(C(=O)O)cc(C(=O)N2CC[C@H](CS(N)(=O)=O)C2)c1
InChIInChI=1S/C14H18N2O6S/c1-22-12-5-10(4-11(6-12)14(18)19)13(17)16-3-2-9(7-16)8-23(15,20)21/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)(H2,15,20,21)/t9-/m0/s1
InChIKeyKDSBRSWNTIQUBX-VIFPVBQESA-N
MW342.37 g/mol
LogP0.14
Rot. Bonds5

About 3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid

3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid (PubChem CID 126427180) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is 3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid
PubChem CID126427180
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid
SMILESCOc1cc(C(=O)O)cc(C(=O)N2CC[C@H](CS(N)(=O)=O)C2)c1
InChIInChI=1S/C14H18N2O6S/c1-22-12-5-10(4-11(6-12)14(18)19)13(17)16-3-2-9(7-16)8-23(15,20)21/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)(H2,15,20,21)/t9-/m0/s1
InChIKeyKDSBRSWNTIQUBX-VIFPVBQESA-N
XLogP0.14
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-aminopyrrolidin-1-yl)-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119482519
[1-(3,4-dichlorobenzoyl)pyrrolidin-3-yl]methanesulfonamide
CID 118779062
(3-aminopiperidin-1-yl)-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119377142
3-[(2R)-2-cyclopropylmorpholine-4-carbonyl]-5-methoxybenzoic acid
CID 126438922
3-methoxy-5-(piperidine-1-carbonyl)benzoic acid
CID 58738055
[(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide
CID 126452301
(3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 122132316
4-(3-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 112698154
[1-(1-phenylpyrazole-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 119075063
(3,5-dimethoxyphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413635
[(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide
CID 125173276
[1-(1-cyclohexylpyrazole-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 138024559

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid?
The IUPAC name of 3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid (CID 126427180) is 3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid is COc1cc(C(=O)O)cc(C(=O)N2CC[C@H](CS(N)(=O)=O)C2)c1.
What is the InChIKey of 3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid?
The InChIKey is KDSBRSWNTIQUBX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-22-12-5-10(4-11(6-12)14(18)19)13(17)16-3-2-9(7-16)8-23(15,20)21/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)(H2,15,20,21)/t9-/m0/s1.
What are the key properties of 3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid?
3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 342.37 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 126427180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).