N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzenesulfonamide

C33H29N5O4S2 — CID 90991738

IUPACN-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzenesulfonamide
SMILESN#Cc1ccc(Cn2cncc2CN(c2ccc(-c3ccc(C(=O)N4CCSCC4)o3)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C33H29N5O4S2/c34-20-25-6-8-26(9-7-25)22-37-24-35-21-29(37)23-38(44(40,41)30-4-2-1-3-5-30)28-12-10-27(11-13-28)31-14-15-32(42-31)33(39)36-16-18-43-19-17-36/h1-15,21,24H,16-19,22-23H2
InChIKeyVMXUCKYPUPDNCX-UHFFFAOYSA-N
MW623.76 g/mol
LogP5.65
Rot. Bonds9

About N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzenesulfonamide

N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzenesulfonamide (PubChem CID 90991738) has the molecular formula C33H29N5O4S2 and a molecular weight of 623.76 g/mol. Its IUPAC name is N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzenesulfonamide
PubChem CID90991738
Molecular FormulaC33H29N5O4S2
Molecular Weight623.76 g/mol
Exact Mass623.17
IUPAC NameN-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzenesulfonamide
SMILESN#Cc1ccc(Cn2cncc2CN(c2ccc(-c3ccc(C(=O)N4CCSCC4)o3)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C33H29N5O4S2/c34-20-25-6-8-26(9-7-25)22-37-24-35-21-29(37)23-38(44(40,41)30-4-2-1-3-5-30)28-12-10-27(11-13-28)31-14-15-32(42-31)33(39)36-16-18-43-19-17-36/h1-15,21,24H,16-19,22-23H2
InChIKeyVMXUCKYPUPDNCX-UHFFFAOYSA-N
XLogP5.65
TPSA112.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzenesulfonamide (CID 90991738) is N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzenesulfonamide is N#Cc1ccc(Cn2cncc2CN(c2ccc(-c3ccc(C(=O)N4CCSCC4)o3)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzenesulfonamide?
The InChIKey is VMXUCKYPUPDNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O4S2/c34-20-25-6-8-26(9-7-25)22-37-24-35-21-29(37)23-38(44(40,41)30-4-2-1-3-5-30)28-12-10-27(11-13-28)31-14-15-32(42-31)33(39)36-16-18-43-19-17-36/h1-15,21,24H,16-19,22-23H2.
What are the key properties of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzenesulfonamide?
N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 623.76 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[4-[5-(thiomorpholine-4-carbonyl)furan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 90991738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).