3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid

C19H22N2O7S2 — CID 5099598

IUPAC3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H22N2O7S2/c1-28-17-9-8-15(13-18(17)30(26,27)21-10-3-2-4-11-21)20-29(24,25)16-7-5-6-14(12-16)19(22)23/h5-9,12-13,20H,2-4,10-11H2,1H3,(H,22,23)
InChIKeyDDZAZMNGGRXJQE-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.37
Rot. Bonds7

About 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid

3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid (PubChem CID 5099598) has the molecular formula C19H22N2O7S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
PubChem CID5099598
Molecular FormulaC19H22N2O7S2
Molecular Weight454.53 g/mol
Exact Mass454.09
IUPAC Name3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H22N2O7S2/c1-28-17-9-8-15(13-18(17)30(26,27)21-10-3-2-4-11-21)20-29(24,25)16-7-5-6-14(12-16)19(22)23/h5-9,12-13,20H,2-4,10-11H2,1H3,(H,22,23)
InChIKeyDDZAZMNGGRXJQE-UHFFFAOYSA-N
XLogP2.37
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-Methoxyphenyl)sulfamoyl]benzoic acid
CID 766535
2-Amino-5-((4-methoxyphenyl)sulfamoyl)benzoic acid
CID 2357265
3-[Benzyl(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 2387099
3-{[4-(Benzyloxy)phenyl]sulfamoyl}benzoic acid
CID 2369482
4-Methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid
CID 2386064
3-[(4-Methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 5176528
5-[(4-Methoxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 851353
3-[(4-Methoxyphenyl)sulfamoyl]-4-methylbenzoic acid
CID 2329148
4-[(4-methoxyphenyl)sulfamoyl]benzoic Acid
CID 2376812
3-[(2-Oxo-1,3-benzoxathiol-5-yl)sulfamoyl]benzoic acid
CID 3238639
2-Chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 3891892
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-phenylpropanamide
CID 4330664

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid (CID 5099598) is 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid is COc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid?
The InChIKey is DDZAZMNGGRXJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7S2/c1-28-17-9-8-15(13-18(17)30(26,27)21-10-3-2-4-11-21)20-29(24,25)16-7-5-6-14(12-16)19(22)23/h5-9,12-13,20H,2-4,10-11H2,1H3,(H,22,23).
What are the key properties of 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid?
3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid has a molecular weight of 454.53 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 5099598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).