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

C34H28ClN7O3S2 — CID 10168802

IUPACN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-cyano-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)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C34H28ClN7O3S2/c35-33-14-13-32(46-33)34(43)40-17-15-39(16-18-40)28-7-9-29(10-8-28)42(47(44,45)31-11-5-26(20-37)6-12-31)23-30-21-38-24-41(30)22-27-3-1-25(19-36)2-4-27/h1-14,21,24H,15-18,22-23H2
InChIKeyRVFIDEDJLQPYSY-UHFFFAOYSA-N
MW682.23 g/mol
LogP5.75
Rot. Bonds9

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

N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-cyano-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide (PubChem CID 10168802) has the molecular formula C34H28ClN7O3S2 and a molecular weight of 682.23 g/mol. Its IUPAC name is N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-cyano-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-cyano-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide
PubChem CID10168802
Molecular FormulaC34H28ClN7O3S2
Molecular Weight682.23 g/mol
Exact Mass681.14
IUPAC NameN-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-cyano-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)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C34H28ClN7O3S2/c35-33-14-13-32(46-33)34(43)40-17-15-39(16-18-40)28-7-9-29(10-8-28)42(47(44,45)31-11-5-26(20-37)6-12-31)23-30-21-38-24-41(30)22-27-3-1-25(19-36)2-4-27/h1-14,21,24H,15-18,22-23H2
InChIKeyRVFIDEDJLQPYSY-UHFFFAOYSA-N
XLogP5.75
TPSA126.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.23
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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]-4-cyano-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]-4-cyano-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide (CID 10168802) is N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-cyano-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]-4-cyano-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]-4-cyano-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)c2ccc(C#N)cc2)cc1.
What is the InChIKey of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-cyano-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide?
The InChIKey is RVFIDEDJLQPYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClN7O3S2/c35-33-14-13-32(46-33)34(43)40-17-15-39(16-18-40)28-7-9-29(10-8-28)42(47(44,45)31-11-5-26(20-37)6-12-31)23-30-21-38-24-41(30)22-27-3-1-25(19-36)2-4-27/h1-14,21,24H,15-18,22-23H2.
What are the key properties of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-cyano-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide?
N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-cyano-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide has a molecular weight of 682.23 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-cyano-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 10168802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).