3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid

C19H22N2O4S — CID 164638668

IUPAC3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC[C@H](S(=O)(=O)Nc3ccccc3)C2)c1
InChIInChI=1S/C19H22N2O4S/c22-19(23)16-7-4-6-15(12-16)13-21-11-5-10-18(14-21)26(24,25)20-17-8-2-1-3-9-17/h1-4,6-9,12,18,20H,5,10-11,13-14H2,(H,22,23)/t18-/m0/s1
InChIKeySULYLFCVHABENB-SFHVURJKSA-N
MW374.46 g/mol
LogP2.79
Rot. Bonds6

About 3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid

3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 164638668) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID164638668
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC[C@H](S(=O)(=O)Nc3ccccc3)C2)c1
InChIInChI=1S/C19H22N2O4S/c22-19(23)16-7-4-6-15(12-16)13-21-11-5-10-18(14-21)26(24,25)20-17-8-2-1-3-9-17/h1-4,6-9,12,18,20H,5,10-11,13-14H2,(H,22,23)/t18-/m0/s1
InChIKeySULYLFCVHABENB-SFHVURJKSA-N
XLogP2.79
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 16775864
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CID 138113123
3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid
CID 113402458
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122035044
1-benzylpiperidin-3-ol;methanesulfonic acid
CID 87886943
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[(3-methylpiperidin-1-yl)methyl]benzohydrazide
CID 63568661
3-[(3-formylpiperidin-1-yl)methyl]benzamide
CID 62656741

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid (CID 164638668) is 3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC[C@H](S(=O)(=O)Nc3ccccc3)C2)c1.
What is the InChIKey of 3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is SULYLFCVHABENB-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22N2O4S/c22-19(23)16-7-4-6-15(12-16)13-21-11-5-10-18(14-21)26(24,25)20-17-8-2-1-3-9-17/h1-4,6-9,12,18,20H,5,10-11,13-14H2,(H,22,23)/t18-/m0/s1.
What are the key properties of 3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid?
3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 374.46 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-(phenylsulfamoyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 164638668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).