2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid

C19H20ClN3O5S — CID 90989791

IUPAC2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(Nc1ccc(Cl)cc1)NC1CCN(S(=O)(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C19H20ClN3O5S/c20-13-5-7-14(8-6-13)21-19(26)22-15-9-11-23(12-10-15)29(27,28)17-4-2-1-3-16(17)18(24)25/h1-8,15H,9-12H2,(H,24,25)(H2,21,22,26)
InChIKeyVVPJTYFOLLSSCL-UHFFFAOYSA-N
MW437.91 g/mol
LogP3.01
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid

2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 90989791) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID90989791
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC Name2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(Nc1ccc(Cl)cc1)NC1CCN(S(=O)(=O)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C19H20ClN3O5S/c20-13-5-7-14(8-6-13)21-19(26)22-15-9-11-23(12-10-15)29(27,28)17-4-2-1-3-16(17)18(24)25/h1-8,15H,9-12H2,(H,24,25)(H2,21,22,26)
InChIKeyVVPJTYFOLLSSCL-UHFFFAOYSA-N
XLogP3.01
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-3-(4-chlorophenyl)urea
CID 3339972
1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24899022
N-(4-chlorophenyl)-1-(2-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 166628369
1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 110706232
2-[4-(oxan-4-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 119180961
2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid
CID 113083323
1-(4-chlorophenyl)-3-cyclododecylurea
CID 19165021
2-(azetidin-1-ylsulfonyl)benzoic acid
CID 43440231
2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62941328
N-[4-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]sulfonylphenyl]acetamide
CID 24612546
1-(4-chlorophenyl)-3-(6-oxo-1-phenylpiperidin-3-yl)urea
CID 153326080
N-[1-(benzenesulfonyl)piperidin-4-yl]-2,5-dichlorobenzamide
CID 108561561

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid (CID 90989791) is 2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid is O=C(Nc1ccc(Cl)cc1)NC1CCN(S(=O)(=O)c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is VVPJTYFOLLSSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c20-13-5-7-14(8-6-13)21-19(26)22-15-9-11-23(12-10-15)29(27,28)17-4-2-1-3-16(17)18(24)25/h1-8,15H,9-12H2,(H,24,25)(H2,21,22,26).
What are the key properties of 2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid?
2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 437.91 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 90989791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).