2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid

C19H21ClN2O7S2 — CID 3891892

IUPAC2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H21ClN2O7S2/c1-29-17-8-5-13(11-18(17)31(27,28)22-9-3-2-4-10-22)21-30(25,26)14-6-7-16(20)15(12-14)19(23)24/h5-8,11-12,21H,2-4,9-10H2,1H3,(H,23,24)
InChIKeyNTWSFTHSIDVQFN-UHFFFAOYSA-N
MW488.97 g/mol
LogP3.02
Rot. Bonds7

About 2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid

2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid (PubChem CID 3891892) has the molecular formula C19H21ClN2O7S2 and a molecular weight of 488.97 g/mol. Its IUPAC name is 2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
PubChem CID3891892
Molecular FormulaC19H21ClN2O7S2
Molecular Weight488.97 g/mol
Exact Mass488.05
IUPAC Name2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H21ClN2O7S2/c1-29-17-8-5-13(11-18(17)31(27,28)22-9-3-2-4-10-22)21-30(25,26)14-6-7-16(20)15(12-14)19(23)24/h5-8,11-12,21H,2-4,9-10H2,1H3,(H,23,24)
InChIKeyNTWSFTHSIDVQFN-UHFFFAOYSA-N
XLogP3.02
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[Benzyl(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2440131
3-[(4-Methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 5099598
3-[(4-Methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 5176528
2-chloro-5-[(1,1-dioxidothiomorpholin-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide
CID 1217079
4-chloro-N-[4-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide
CID 16233392
2-Chloro-5-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 3637461
2-Chloro-5-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 4848519
5-[Benzyl-(4-methoxy-phenyl)-sulfamoyl]-2-chloro-benzoic acid
CID 2442262
2-Chloro-5-[(4-methoxyanilino)sulfonyl]benzoic acid
CID 694302
2,4-Dichloro-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 992252
2-Chloro-5-[(4-methoxy-phenyl)-methyl-sulfamoyl]-benzoic acid
CID 2342177
2-chloro-5-(diethylsulfamoyl)-N-(4-methoxyphenyl)benzamide
CID 1101778

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid (CID 3891892) is 2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid is COc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid?
The InChIKey is NTWSFTHSIDVQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O7S2/c1-29-17-8-5-13(11-18(17)31(27,28)22-9-3-2-4-10-22)21-30(25,26)14-6-7-16(20)15(12-14)19(23)24/h5-8,11-12,21H,2-4,9-10H2,1H3,(H,23,24).
What are the key properties of 2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid?
2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid has a molecular weight of 488.97 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 3891892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).