4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide

C20H23N3O3S — CID 23133806

IUPAC4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide
SMILESCOc1cccc(C2(C#N)CCC(Nc3ccc(S(N)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C20H23N3O3S/c1-26-18-4-2-3-15(13-18)20(14-21)11-9-17(10-12-20)23-16-5-7-19(8-6-16)27(22,24)25/h2-8,13,17,23H,9-12H2,1H3,(H2,22,24,25)
InChIKeyZXIHAIUMVJJFCZ-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.16
Rot. Bonds5

About 4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide

4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide (PubChem CID 23133806) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide
PubChem CID23133806
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide
SMILESCOc1cccc(C2(C#N)CCC(Nc3ccc(S(N)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C20H23N3O3S/c1-26-18-4-2-3-15(13-18)20(14-21)11-9-17(10-12-20)23-16-5-7-19(8-6-16)27(22,24)25/h2-8,13,17,23H,9-12H2,1H3,(H2,22,24,25)
InChIKeyZXIHAIUMVJJFCZ-UHFFFAOYSA-N
XLogP3.16
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide
CID 23133731
1-(3-methoxyphenyl)-4-(piperidin-4-ylamino)cyclohexane-1-carbonitrile;dihydrochloride
CID 23133669
1-(3-methoxyphenyl)cyclopentane-1-carbonitrile
CID 15030110
1-(3-methoxyphenyl)-4-(2-phenylethylamino)cyclohexane-1-carbonitrile
CID 23133712
1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile
CID 23133727
1-(3-methoxyphenyl)-4-piperidin-1-ylcyclohexane-1-carbonitrile
CID 23133805
1-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexane-1-carbonitrile
CID 23133699
1-(3-methoxyphenyl)-4-morpholin-4-ylcyclohexane-1-carbonitrile
CID 23133668
4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile
CID 23133797
3-(4-methoxyanilino)-1-phenylcyclobutane-1-carbonitrile
CID 64906486
4-[(3-methoxycyclobutyl)amino]benzenesulfonamide
CID 106821257
N-(4,4-difluorocyclohexyl)-3-methoxyaniline
CID 171662901

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide (CID 23133806) is 4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide is COc1cccc(C2(C#N)CCC(Nc3ccc(S(N)(=O)=O)cc3)CC2)c1.
What is the InChIKey of 4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide?
The InChIKey is ZXIHAIUMVJJFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-26-18-4-2-3-15(13-18)20(14-21)11-9-17(10-12-20)23-16-5-7-19(8-6-16)27(22,24)25/h2-8,13,17,23H,9-12H2,1H3,(H2,22,24,25).
What are the key properties of 4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide?
4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide has a molecular weight of 385.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide is sourced from PubChem (CID 23133806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).