4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(3-cyanophenyl)piperazine-1-carboxamide

C28H27N7O3S — CID 91301544

IUPAC4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(3-cyanophenyl)piperazine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCN(c3ccc(N(Cc4cnc[nH]4)S(=O)(=O)c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C28H27N7O3S/c29-18-22-5-4-6-23(17-22)32-28(36)34-15-13-33(14-16-34)25-9-11-26(12-10-25)35(20-24-19-30-21-31-24)39(37,38)27-7-2-1-3-8-27/h1-12,17,19,21H,13-16,20H2,(H,30,31)(H,32,36)
InChIKeyYARCFFPVGQSOAS-UHFFFAOYSA-N
MW541.64 g/mol
LogP4.03
Rot. Bonds7

About 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(3-cyanophenyl)piperazine-1-carboxamide

4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(3-cyanophenyl)piperazine-1-carboxamide (PubChem CID 91301544) has the molecular formula C28H27N7O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(3-cyanophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(3-cyanophenyl)piperazine-1-carboxamide
PubChem CID91301544
Molecular FormulaC28H27N7O3S
Molecular Weight541.64 g/mol
Exact Mass541.19
IUPAC Name4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(3-cyanophenyl)piperazine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCN(c3ccc(N(Cc4cnc[nH]4)S(=O)(=O)c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C28H27N7O3S/c29-18-22-5-4-6-23(17-22)32-28(36)34-15-13-33(14-16-34)25-9-11-26(12-10-25)35(20-24-19-30-21-31-24)39(37,38)27-7-2-1-3-8-27/h1-12,17,19,21H,13-16,20H2,(H,30,31)(H,32,36)
InChIKeyYARCFFPVGQSOAS-UHFFFAOYSA-N
XLogP4.03
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(3-cyanophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(3-cyanophenyl)piperazine-1-carboxamide (CID 91301544) is 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(3-cyanophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(3-cyanophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(3-cyanophenyl)piperazine-1-carboxamide is N#Cc1cccc(NC(=O)N2CCN(c3ccc(N(Cc4cnc[nH]4)S(=O)(=O)c4ccccc4)cc3)CC2)c1.
What is the InChIKey of 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(3-cyanophenyl)piperazine-1-carboxamide?
The InChIKey is YARCFFPVGQSOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3S/c29-18-22-5-4-6-23(17-22)32-28(36)34-15-13-33(14-16-34)25-9-11-26(12-10-25)35(20-24-19-30-21-31-24)39(37,38)27-7-2-1-3-8-27/h1-12,17,19,21H,13-16,20H2,(H,30,31)(H,32,36).
What are the key properties of 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(3-cyanophenyl)piperazine-1-carboxamide?
4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(3-cyanophenyl)piperazine-1-carboxamide has a molecular weight of 541.64 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-(3-cyanophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 91301544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).