N-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide

C17H22N2O3S — CID 91885654

IUPACN-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide
SMILESCC#C[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)CCC[C@]1(C)O
InChIInChI=1S/C17H22N2O3S/c1-4-6-15-16(7-5-12-17(15,3)20)18-19-23(21,22)14-10-8-13(2)9-11-14/h8-11,15,19-20H,5,7,12H2,1-3H3/b18-16+/t15-,17+/m1/s1
InChIKeyJCQSLBWKSQSJFJ-SZSNZJKVSA-N
MW334.44 g/mol
LogP2.20
Rot. Bonds3

About N-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 91885654) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide
PubChem CID91885654
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC NameN-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide
SMILESCC#C[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)CCC[C@]1(C)O
InChIInChI=1S/C17H22N2O3S/c1-4-6-15-16(7-5-12-17(15,3)20)18-19-23(21,22)14-10-8-13(2)9-11-14/h8-11,15,19-20H,5,7,12H2,1-3H3/b18-16+/t15-,17+/m1/s1
InChIKeyJCQSLBWKSQSJFJ-SZSNZJKVSA-N
XLogP2.20
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(E)-[(3R,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-ylidene]amino]-4-methylbenzenesulfonamide
CID 139095698
N-[(E)-[(2R,3S)-2-ethyl-3-hydroxycyclohexylidene]amino]-4-methylbenzenesulfonamide
CID 91885680
N-[(E)-[(1R,7S)-2-bicyclo[5.1.0]octanylidene]amino]-4-methylbenzenesulfonamide
CID 6860198
N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide
CID 98513345
N-[(4,4-dimethylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 59365939
N-[(E)-[(3S,3aR,9aR)-3-hydroxy-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulen-4-ylidene]amino]-4-methylbenzenesulfonamide
CID 11013551
N-[(E)-[(2S)-2-(2-cyanoethyl)cyclododecylidene]amino]-4-methylbenzenesulfonamide
CID 7195676
N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5468231
N-[(Z)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5465867
N-[(E)-[2-[(dimethylamino)methyl]cyclododecylidene]amino]-4-methylbenzenesulfonamide
CID 5465869
N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide
CID 23232654
N-[(Z)-(4-chloro-2-bicyclo[2.2.1]heptanylidene)amino]-4-methylbenzenesulfonamide
CID 6509312

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide (CID 91885654) is N-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide is CC#C[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)CCC[C@]1(C)O.
What is the InChIKey of N-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is JCQSLBWKSQSJFJ-SZSNZJKVSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-4-6-15-16(7-5-12-17(15,3)20)18-19-23(21,22)14-10-8-13(2)9-11-14/h8-11,15,19-20H,5,7,12H2,1-3H3/b18-16+/t15-,17+/m1/s1.
What are the key properties of N-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 334.44 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2R,3S)-3-hydroxy-3-methyl-2-prop-1-ynylcyclohexylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 91885654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).