4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide

C28H30N4O4S — CID 59549125

IUPAC4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide
SMILESCCc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cc(C#N)ccc3Oc3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C28H30N4O4S/c1-4-22-5-8-24(9-6-22)30-28(33)31-11-13-32(14-12-31)37(34,35)27-18-23(19-29)7-10-26(27)36-25-16-20(2)15-21(3)17-25/h5-10,15-18H,4,11-14H2,1-3H3,(H,30,33)
InChIKeyUMTKSHWJKQRGHJ-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.07
Rot. Bonds6

About 4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide

4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide (PubChem CID 59549125) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide
PubChem CID59549125
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide
SMILESCCc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cc(C#N)ccc3Oc3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C28H30N4O4S/c1-4-22-5-8-24(9-6-22)30-28(33)31-11-13-32(14-12-31)37(34,35)27-18-23(19-29)7-10-26(27)36-25-16-20(2)15-21(3)17-25/h5-10,15-18H,4,11-14H2,1-3H3,(H,30,33)
InChIKeyUMTKSHWJKQRGHJ-UHFFFAOYSA-N
XLogP5.07
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 141283435
4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 59549124
4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 161012862
N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]morpholine-4-carboxamide
CID 53391438
4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline
CID 59442855
4-(2-cyanoacetyl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 166250869
1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea
CID 58442588
4-(4-cyanophenyl)-N-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111826
4-(2-cyanophenyl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 113112174
ethyl 4-(5-ethyl-2-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 6460333
4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline
CID 139946557
4-(3,5-dichlorophenoxy)-3-[4-(3-methoxypropyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 66974908

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide (CID 59549125) is 4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide is CCc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cc(C#N)ccc3Oc3cc(C)cc(C)c3)CC2)cc1.
What is the InChIKey of 4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide?
The InChIKey is UMTKSHWJKQRGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-4-22-5-8-24(9-6-22)30-28(33)31-11-13-32(14-12-31)37(34,35)27-18-23(19-29)7-10-26(27)36-25-16-20(2)15-21(3)17-25/h5-10,15-18H,4,11-14H2,1-3H3,(H,30,33).
What are the key properties of 4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide?
4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 59549125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).