N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide

C33H29ClN6O3S2 — CID 10283152

IUPACN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide
SMILESN#Cc1ccc(Cn2cncc2CN(c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C33H29ClN6O3S2/c34-32-15-14-31(44-32)33(41)38-18-16-37(17-19-38)27-10-12-28(13-11-27)40(45(42,43)30-4-2-1-3-5-30)23-29-21-36-24-39(29)22-26-8-6-25(20-35)7-9-26/h1-15,21,24H,16-19,22-23H2
InChIKeyYAXJDRSJHWDRKG-UHFFFAOYSA-N
MW657.22 g/mol
LogP5.88
Rot. Bonds9

About N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide

N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide (PubChem CID 10283152) has the molecular formula C33H29ClN6O3S2 and a molecular weight of 657.22 g/mol. Its IUPAC name is N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide
PubChem CID10283152
Molecular FormulaC33H29ClN6O3S2
Molecular Weight657.22 g/mol
Exact Mass656.14
IUPAC NameN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide
SMILESN#Cc1ccc(Cn2cncc2CN(c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C33H29ClN6O3S2/c34-32-15-14-31(44-32)33(41)38-18-16-37(17-19-38)27-10-12-28(13-11-27)40(45(42,43)30-4-2-1-3-5-30)23-29-21-36-24-39(29)22-26-8-6-25(20-35)7-9-26/h1-15,21,24H,16-19,22-23H2
InChIKeyYAXJDRSJHWDRKG-UHFFFAOYSA-N
XLogP5.88
TPSA102.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.22
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide (CID 10283152) is N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide is N#Cc1ccc(Cn2cncc2CN(c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide?
The InChIKey is YAXJDRSJHWDRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN6O3S2/c34-32-15-14-31(44-32)33(41)38-18-16-37(17-19-38)27-10-12-28(13-11-27)40(45(42,43)30-4-2-1-3-5-30)23-29-21-36-24-39(29)22-26-8-6-25(20-35)7-9-26/h1-15,21,24H,16-19,22-23H2.
What are the key properties of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide?
N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide has a molecular weight of 657.22 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 10283152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).