4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide

C25H25N3O3S — CID 126674416

IUPAC4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](N(c3ccccc3)c3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C25H25N3O3S/c26-18-19-14-16-22(17-15-19)32(30,31)27-23-12-7-13-24(25(23)29)28(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,14-17,23-25,27,29H,7,12-13H2/t23-,24+,25+/m0/s1
InChIKeyUDVWZLYRJHMBTG-ISJGIBHGSA-N
MW447.56 g/mol
LogP3.96
Rot. Bonds6

About 4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide

4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide (PubChem CID 126674416) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide
PubChem CID126674416
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](N(c3ccccc3)c3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C25H25N3O3S/c26-18-19-14-16-22(17-15-19)32(30,31)27-23-12-7-13-24(25(23)29)28(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,14-17,23-25,27,29H,7,12-13H2/t23-,24+,25+/m0/s1
InChIKeyUDVWZLYRJHMBTG-ISJGIBHGSA-N
XLogP3.96
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide with MolForge

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Related Compounds

N-(2-bromocyclopentyl)-4-cyanobenzenesulfonamide
CID 80662442
4-cyano-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]benzenesulfonamide
CID 11928439
4-cyano-N-cyclobutylbenzenesulfonamide
CID 25047960
4-methyl-N-[(1R,2R)-2-(N-methylanilino)cyclopentyl]benzenesulfonamide
CID 11405210
N-[(1S,2S)-2-(aminomethyl)cyclohexyl]-4-cyanobenzenesulfonamide
CID 97056156
3-cyano-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 104922365
4-[S-[(3-carbazol-9-yl-2-hydroxycyclohexyl)amino]-N-methylsulfonimidoyl]benzonitrile
CID 166592631
4-cyano-N-[4-(cyclopropylsulfamoyl)phenyl]benzenesulfonamide
CID 24602920
4-cyano-N-(3-tricyclo[3.2.1.02,4]octanyl)benzenesulfonamide
CID 103765723
N-(2-bromocyclopentyl)benzenesulfonamide
CID 18999501
N-[(2R)-3-(3,6-dicyanocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 134403567
4-cyano-N-cyclopent-3-en-1-ylbenzenesulfonamide
CID 113256895

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide (CID 126674416) is 4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](N(c3ccccc3)c3ccccc3)[C@@H]2O)cc1.
What is the InChIKey of 4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide?
The InChIKey is UDVWZLYRJHMBTG-ISJGIBHGSA-N. The full InChI is InChI=1S/C25H25N3O3S/c26-18-19-14-16-22(17-15-19)32(30,31)27-23-12-7-13-24(25(23)29)28(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,14-17,23-25,27,29H,7,12-13H2/t23-,24+,25+/m0/s1.
What are the key properties of 4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide?
4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1S,2S,3R)-2-hydroxy-3-(N-phenylanilino)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 126674416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).