4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide

C19H18N4O7S — CID 175752105

IUPAC4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)C(C(N)=O)C2)cc1
InChIInChI=1S/C19H18N4O7S/c20-9-11-1-3-13(4-2-11)31(29,30)22-5-6-23(14(10-22)18(21)27)19(28)12-7-15(24)17(26)16(25)8-12/h1-4,7-8,14,24-26H,5-6,10H2,(H2,21,27)
InChIKeyBXPBBIINQIJXFN-UHFFFAOYSA-N
MW446.44 g/mol
LogP-0.32
Rot. Bonds4

About 4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide

4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide (PubChem CID 175752105) has the molecular formula C19H18N4O7S and a molecular weight of 446.44 g/mol. Its IUPAC name is 4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide
PubChem CID175752105
Molecular FormulaC19H18N4O7S
Molecular Weight446.44 g/mol
Exact Mass446.09
IUPAC Name4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)C(C(N)=O)C2)cc1
InChIInChI=1S/C19H18N4O7S/c20-9-11-1-3-13(4-2-11)31(29,30)22-5-6-23(14(10-22)18(21)27)19(28)12-7-15(24)17(26)16(25)8-12/h1-4,7-8,14,24-26H,5-6,10H2,(H2,21,27)
InChIKeyBXPBBIINQIJXFN-UHFFFAOYSA-N
XLogP-0.32
TPSA185.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide 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

4-(benzenesulfonyl)-1-(3,4-dichlorobenzoyl)piperazine-2-carboxamide
CID 69362944
[1-(4-cyanophenyl)sulfonylpiperidin-4-yl] carbamate
CID 175545584
4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63619441
4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43394264
4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-3-ylbenzoyl)piperazine-2-carboxamide;hydrochloride
CID 22709993
4-(2-methylmorpholin-4-yl)sulfonylbenzonitrile
CID 24692962
4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
CID 170345879
4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile
CID 131902475
4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 67348810
4-(3-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 65449200
4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27330153
N-(2-aminoethyl)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971084

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide?
The IUPAC name of 4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide (CID 175752105) is 4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide?
The canonical SMILES for 4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide is N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)C(C(N)=O)C2)cc1.
What is the InChIKey of 4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide?
The InChIKey is BXPBBIINQIJXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O7S/c20-9-11-1-3-13(4-2-11)31(29,30)22-5-6-23(14(10-22)18(21)27)19(28)12-7-15(24)17(26)16(25)8-12/h1-4,7-8,14,24-26H,5-6,10H2,(H2,21,27).
What are the key properties of 4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide?
4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide has a molecular weight of 446.44 g/mol, XLogP of -0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)sulfonyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide is sourced from PubChem (CID 175752105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).