4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide

C14H18N2O3S — CID 106833631

IUPAC4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N[C@H]2CCCC[C@@H]2O)ccc1C#N
InChIInChI=1S/C14H18N2O3S/c1-10-8-12(7-6-11(10)9-15)20(18,19)16-13-4-2-3-5-14(13)17/h6-8,13-14,16-17H,2-5H2,1H3/t13-,14-/m0/s1
InChIKeyNOUCKAJWBDHCJO-KBPBESRZSA-N
MW294.38 g/mol
LogP1.45
Rot. Bonds3

About 4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide

4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide (PubChem CID 106833631) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide
PubChem CID106833631
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N[C@H]2CCCC[C@@H]2O)ccc1C#N
InChIInChI=1S/C14H18N2O3S/c1-10-8-12(7-6-11(10)9-15)20(18,19)16-13-4-2-3-5-14(13)17/h6-8,13-14,16-17H,2-5H2,1H3/t13-,14-/m0/s1
InChIKeyNOUCKAJWBDHCJO-KBPBESRZSA-N
XLogP1.45
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-3-methyl-N-(2-methylsulfanylcyclopentyl)benzenesulfonamide
CID 106833406
3-cyano-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 104922365
4-cyano-N-cyclopent-3-en-1-yl-3-methylbenzenesulfonamide
CID 106833491
4-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 106833488
4-cyano-N-(cyclopentylmethyl)-3-methylbenzenesulfonamide
CID 106833028
4-cyano-N-(1-cyclopentylethyl)-3-methylbenzenesulfonamide
CID 106833286
N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide
CID 104953140
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880
N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
CID 40617850
4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide
CID 106832865
4-(cyanomethyl)-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 104922414

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide (CID 106833631) is 4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)N[C@H]2CCCC[C@@H]2O)ccc1C#N.
What is the InChIKey of 4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide?
The InChIKey is NOUCKAJWBDHCJO-KBPBESRZSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10-8-12(7-6-11(10)9-15)20(18,19)16-13-4-2-3-5-14(13)17/h6-8,13-14,16-17H,2-5H2,1H3/t13-,14-/m0/s1.
What are the key properties of 4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide?
4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide has a molecular weight of 294.38 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 106833631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).