3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid

C19H20Cl2N2O4S — CID 46292378

IUPAC3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C19H20Cl2N2O4S/c1-12-3-2-8-23(11-12)18-7-4-13(19(24)25)9-17(18)22-28(26,27)14-5-6-15(20)16(21)10-14/h4-7,9-10,12,22H,2-3,8,11H2,1H3,(H,24,25)
InChIKeyLIXNWDSRLXYODT-UHFFFAOYSA-N
MW443.35 g/mol
LogP4.73
Rot. Bonds5

About 3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid

3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid (PubChem CID 46292378) has the molecular formula C19H20Cl2N2O4S and a molecular weight of 443.35 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
PubChem CID46292378
Molecular FormulaC19H20Cl2N2O4S
Molecular Weight443.35 g/mol
Exact Mass442.05
IUPAC Name3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C19H20Cl2N2O4S/c1-12-3-2-8-23(11-12)18-7-4-13(19(24)25)9-17(18)22-28(26,27)14-5-6-15(20)16(21)10-14/h4-7,9-10,12,22H,2-3,8,11H2,1H3,(H,24,25)
InChIKeyLIXNWDSRLXYODT-UHFFFAOYSA-N
XLogP4.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292374
3-[(3-fluorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292372
3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 92866738
3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055949
3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292370
3-[(3,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 50766874
3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 46292342
3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 50766822
3-[(4-methylbenzoyl)amino]-4-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95063995
3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888076
3-[(2-chlorophenyl)sulfonylamino]-4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92888037
1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone
CID 94830564

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid (CID 46292378) is 3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid is CC1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid?
The InChIKey is LIXNWDSRLXYODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O4S/c1-12-3-2-8-23(11-12)18-7-4-13(19(24)25)9-17(18)22-28(26,27)14-5-6-15(20)16(21)10-14/h4-7,9-10,12,22H,2-3,8,11H2,1H3,(H,24,25).
What are the key properties of 3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid?
3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid has a molecular weight of 443.35 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 46292378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).