3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid

C18H26N2O5S — CID 136539192

IUPAC3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid
SMILESCC(=O)N1CCCC(CNS(=O)(=O)c2cc(C(=O)O)ccc2C(C)C)C1
InChIInChI=1S/C18H26N2O5S/c1-12(2)16-7-6-15(18(22)23)9-17(16)26(24,25)19-10-14-5-4-8-20(11-14)13(3)21/h6-7,9,12,14,19H,4-5,8,10-11H2,1-3H3,(H,22,23)
InChIKeyMEAGTQWCUAAJAA-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.05
Rot. Bonds6

About 3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid

3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid (PubChem CID 136539192) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid
PubChem CID136539192
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid
SMILESCC(=O)N1CCCC(CNS(=O)(=O)c2cc(C(=O)O)ccc2C(C)C)C1
InChIInChI=1S/C18H26N2O5S/c1-12(2)16-7-6-15(18(22)23)9-17(16)26(24,25)19-10-14-5-4-8-20(11-14)13(3)21/h6-7,9,12,14,19H,4-5,8,10-11H2,1-3H3,(H,22,23)
InChIKeyMEAGTQWCUAAJAA-UHFFFAOYSA-N
XLogP2.05
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid
CID 79177473
3-[(2-methyltriazol-4-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid
CID 154757722
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid
CID 107411393
3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid
CID 132968723
3-[(1-morpholin-4-ylcyclopropyl)methylsulfamoyl]-4-propan-2-ylbenzoic acid
CID 146129064
N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 119314559
3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid
CID 56797596
N-[[1-(4-aminobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 60963148
N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55666094
2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile
CID 138006447
1-[3-(2,2-dimethylpropyl)piperidin-1-yl]ethanone
CID 59751401

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid?
The IUPAC name of 3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid (CID 136539192) is 3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid?
The canonical SMILES for 3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid is CC(=O)N1CCCC(CNS(=O)(=O)c2cc(C(=O)O)ccc2C(C)C)C1.
What is the InChIKey of 3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid?
The InChIKey is MEAGTQWCUAAJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-12(2)16-7-6-15(18(22)23)9-17(16)26(24,25)19-10-14-5-4-8-20(11-14)13(3)21/h6-7,9,12,14,19H,4-5,8,10-11H2,1-3H3,(H,22,23).
What are the key properties of 3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid?
3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid has a molecular weight of 382.48 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetylpiperidin-3-yl)methylsulfamoyl]-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 136539192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).