4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid

C19H24N2O5S — CID 120552645

IUPAC4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid
SMILESC=CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1)C1CC1
InChIInChI=1S/C19H24N2O5S/c1-2-11-21(16-5-6-16)18(22)14-9-12-20(13-10-14)27(25,26)17-7-3-15(4-8-17)19(23)24/h2-4,7-8,14,16H,1,5-6,9-13H2,(H,23,24)
InChIKeyBMZZBHJMFVWSCQ-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.96
Rot. Bonds7

About 4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid

4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 120552645) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID120552645
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid
SMILESC=CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1)C1CC1
InChIInChI=1S/C19H24N2O5S/c1-2-11-21(16-5-6-16)18(22)14-9-12-20(13-10-14)27(25,26)17-7-3-15(4-8-17)19(23)24/h2-4,7-8,14,16H,1,5-6,9-13H2,(H,23,24)
InChIKeyBMZZBHJMFVWSCQ-UHFFFAOYSA-N
XLogP1.96
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-cyclopropyl-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 38251954
4-(4-propylpiperidin-1-yl)sulfonylbenzoic acid
CID 62206118
2-[cyclopropyl-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]acetic acid
CID 119195449
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
1-(4-chlorophenyl)sulfonyl-N-cyclopentyl-N-ethylpiperidine-4-carboxamide
CID 134060795
N,N-diethyl-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1090954
N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 55360515
1-(4-chlorophenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 1452394
4-[bis(prop-2-enyl)sulfamoyl]benzoic acid
CID 2049576
4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 106668323
1-(benzenesulfonyl)-N-benzyl-N-ethylpiperidine-4-carboxamide
CID 26415263
1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 87405154

Frequently Asked Questions

What is the IUPAC name of 4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid (CID 120552645) is 4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid is C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1)C1CC1.
What is the InChIKey of 4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is BMZZBHJMFVWSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-2-11-21(16-5-6-16)18(22)14-9-12-20(13-10-14)27(25,26)17-7-3-15(4-8-17)19(23)24/h2-4,7-8,14,16H,1,5-6,9-13H2,(H,23,24).
What are the key properties of 4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid?
4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 392.48 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 120552645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).