3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid

C17H19BrN2O4S2 — CID 46292370

IUPAC3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C17H19BrN2O4S2/c1-11-3-2-8-20(10-11)14-5-4-12(17(21)22)9-13(14)19-26(23,24)16-7-6-15(18)25-16/h4-7,9,11,19H,2-3,8,10H2,1H3,(H,21,22)
InChIKeyQFAMGRSIPBAABH-UHFFFAOYSA-N
MW459.39 g/mol
LogP4.25
Rot. Bonds5

About 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid

3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid (PubChem CID 46292370) has the molecular formula C17H19BrN2O4S2 and a molecular weight of 459.39 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
PubChem CID46292370
Molecular FormulaC17H19BrN2O4S2
Molecular Weight459.39 g/mol
Exact Mass458.00
IUPAC Name3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C17H19BrN2O4S2/c1-11-3-2-8-20(10-11)14-5-4-12(17(21)22)9-13(14)19-26(23,24)16-7-6-15(18)25-16/h4-7,9,11,19H,2-3,8,10H2,1H3,(H,21,22)
InChIKeyQFAMGRSIPBAABH-UHFFFAOYSA-N
XLogP4.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid with MolForge

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Related Compounds

3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292374
3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292378
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-[(4-methylbenzoyl)amino]-4-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95063995
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
4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 92866779
3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888076
3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 46292347

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid (CID 46292370) is 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid is CC1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(Br)s2)C1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid?
The InChIKey is QFAMGRSIPBAABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4S2/c1-11-3-2-8-20(10-11)14-5-4-12(17(21)22)9-13(14)19-26(23,24)16-7-6-15(18)25-16/h4-7,9,11,19H,2-3,8,10H2,1H3,(H,21,22).
What are the key properties of 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid?
3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid has a molecular weight of 459.39 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 46292370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).