N-[2-[5-(2-benzylpiperazine-1-carbonyl)-2-oxo-4-phenyl-1H-imidazol-3-yl]phenyl]benzenesulfonamide

C33H31N5O4S — CID 66829957

IUPACN-[2-[5-(2-benzylpiperazine-1-carbonyl)-2-oxo-4-phenyl-1H-imidazol-3-yl]phenyl]benzenesulfonamide
SMILESO=C(c1[nH]c(=O)n(-c2ccccc2NS(=O)(=O)c2ccccc2)c1-c1ccccc1)N1CCNCC1Cc1ccccc1
InChIInChI=1S/C33H31N5O4S/c39-32(37-21-20-34-23-26(37)22-24-12-4-1-5-13-24)30-31(25-14-6-2-7-15-25)38(33(40)35-30)29-19-11-10-18-28(29)36-43(41,42)27-16-8-3-9-17-27/h1-19,26,34,36H,20-23H2,(H,35,40)
InChIKeyAERYUAUSKKUUIM-UHFFFAOYSA-N
MW593.71 g/mol
LogP4.29
Rot. Bonds8

About N-[2-[5-(2-benzylpiperazine-1-carbonyl)-2-oxo-4-phenyl-1H-imidazol-3-yl]phenyl]benzenesulfonamide

N-[2-[5-(2-benzylpiperazine-1-carbonyl)-2-oxo-4-phenyl-1H-imidazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 66829957) has the molecular formula C33H31N5O4S and a molecular weight of 593.71 g/mol. Its IUPAC name is N-[2-[5-(2-benzylpiperazine-1-carbonyl)-2-oxo-4-phenyl-1H-imidazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[5-(2-benzylpiperazine-1-carbonyl)-2-oxo-4-phenyl-1H-imidazol-3-yl]phenyl]benzenesulfonamide
PubChem CID66829957
Molecular FormulaC33H31N5O4S
Molecular Weight593.71 g/mol
Exact Mass593.21
IUPAC NameN-[2-[5-(2-benzylpiperazine-1-carbonyl)-2-oxo-4-phenyl-1H-imidazol-3-yl]phenyl]benzenesulfonamide
SMILESO=C(c1[nH]c(=O)n(-c2ccccc2NS(=O)(=O)c2ccccc2)c1-c1ccccc1)N1CCNCC1Cc1ccccc1
InChIInChI=1S/C33H31N5O4S/c39-32(37-21-20-34-23-26(37)22-24-12-4-1-5-13-24)30-31(25-14-6-2-7-15-25)38(33(40)35-30)29-19-11-10-18-28(29)36-43(41,42)27-16-8-3-9-17-27/h1-19,26,34,36H,20-23H2,(H,35,40)
InChIKeyAERYUAUSKKUUIM-UHFFFAOYSA-N
XLogP4.29
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.71
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2-benzylpiperazine-1-carbonyl)-2-oxo-4-phenyl-1H-imidazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[2-[5-(2-benzylpiperazine-1-carbonyl)-2-oxo-4-phenyl-1H-imidazol-3-yl]phenyl]benzenesulfonamide (CID 66829957) is N-[2-[5-(2-benzylpiperazine-1-carbonyl)-2-oxo-4-phenyl-1H-imidazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[5-(2-benzylpiperazine-1-carbonyl)-2-oxo-4-phenyl-1H-imidazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[5-(2-benzylpiperazine-1-carbonyl)-2-oxo-4-phenyl-1H-imidazol-3-yl]phenyl]benzenesulfonamide is O=C(c1[nH]c(=O)n(-c2ccccc2NS(=O)(=O)c2ccccc2)c1-c1ccccc1)N1CCNCC1Cc1ccccc1.
What is the InChIKey of N-[2-[5-(2-benzylpiperazine-1-carbonyl)-2-oxo-4-phenyl-1H-imidazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is AERYUAUSKKUUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O4S/c39-32(37-21-20-34-23-26(37)22-24-12-4-1-5-13-24)30-31(25-14-6-2-7-15-25)38(33(40)35-30)29-19-11-10-18-28(29)36-43(41,42)27-16-8-3-9-17-27/h1-19,26,34,36H,20-23H2,(H,35,40).
What are the key properties of N-[2-[5-(2-benzylpiperazine-1-carbonyl)-2-oxo-4-phenyl-1H-imidazol-3-yl]phenyl]benzenesulfonamide?
N-[2-[5-(2-benzylpiperazine-1-carbonyl)-2-oxo-4-phenyl-1H-imidazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 593.71 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-benzylpiperazine-1-carbonyl)-2-oxo-4-phenyl-1H-imidazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 66829957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).