N-[(1R,2R)-2-(3-cyclohexa-1,4-dien-1-ylpropylamino)cyclohexyl]-4-methylbenzenesulfonamide

C22H32N2O2S — CID 102521736

IUPACN-[(1R,2R)-2-(3-cyclohexa-1,4-dien-1-ylpropylamino)cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2NCCCC2=CCC=CC2)cc1
InChIInChI=1S/C22H32N2O2S/c1-18-13-15-20(16-14-18)27(25,26)24-22-12-6-5-11-21(22)23-17-7-10-19-8-3-2-4-9-19/h2-3,9,13-16,21-24H,4-8,10-12,17H2,1H3/t21-,22-/m1/s1
InChIKeyBTGLOXQKMQXCCQ-FGZHOGPDSA-N
MW388.58 g/mol
LogP4.23
Rot. Bonds8

About N-[(1R,2R)-2-(3-cyclohexa-1,4-dien-1-ylpropylamino)cyclohexyl]-4-methylbenzenesulfonamide

N-[(1R,2R)-2-(3-cyclohexa-1,4-dien-1-ylpropylamino)cyclohexyl]-4-methylbenzenesulfonamide (PubChem CID 102521736) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is N-[(1R,2R)-2-(3-cyclohexa-1,4-dien-1-ylpropylamino)cyclohexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-(3-cyclohexa-1,4-dien-1-ylpropylamino)cyclohexyl]-4-methylbenzenesulfonamide
PubChem CID102521736
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC NameN-[(1R,2R)-2-(3-cyclohexa-1,4-dien-1-ylpropylamino)cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2NCCCC2=CCC=CC2)cc1
InChIInChI=1S/C22H32N2O2S/c1-18-13-15-20(16-14-18)27(25,26)24-22-12-6-5-11-21(22)23-17-7-10-19-8-3-2-4-9-19/h2-3,9,13-16,21-24H,4-8,10-12,17H2,1H3/t21-,22-/m1/s1
InChIKeyBTGLOXQKMQXCCQ-FGZHOGPDSA-N
XLogP4.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
N-(2-fluorocyclohexyl)-4-methylbenzenesulfonamide
CID 85434978
4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
CID 25140124
4-methyl-N-[(1R,2R)-2-(4-methylphenyl)sulfonylcyclohexyl]benzenesulfonamide
CID 25015867
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide
CID 110125809
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide
CID 106367542
3-[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanoic acid
CID 95654521
N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;benzene;ruthenium
CID 87792352
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-methylbenzenesulfonamide
CID 7728447
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide
CID 5247563

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(3-cyclohexa-1,4-dien-1-ylpropylamino)cyclohexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-(3-cyclohexa-1,4-dien-1-ylpropylamino)cyclohexyl]-4-methylbenzenesulfonamide (CID 102521736) is N-[(1R,2R)-2-(3-cyclohexa-1,4-dien-1-ylpropylamino)cyclohexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-(3-cyclohexa-1,4-dien-1-ylpropylamino)cyclohexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-(3-cyclohexa-1,4-dien-1-ylpropylamino)cyclohexyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2NCCCC2=CCC=CC2)cc1.
What is the InChIKey of N-[(1R,2R)-2-(3-cyclohexa-1,4-dien-1-ylpropylamino)cyclohexyl]-4-methylbenzenesulfonamide?
The InChIKey is BTGLOXQKMQXCCQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H32N2O2S/c1-18-13-15-20(16-14-18)27(25,26)24-22-12-6-5-11-21(22)23-17-7-10-19-8-3-2-4-9-19/h2-3,9,13-16,21-24H,4-8,10-12,17H2,1H3/t21-,22-/m1/s1.
What are the key properties of N-[(1R,2R)-2-(3-cyclohexa-1,4-dien-1-ylpropylamino)cyclohexyl]-4-methylbenzenesulfonamide?
N-[(1R,2R)-2-(3-cyclohexa-1,4-dien-1-ylpropylamino)cyclohexyl]-4-methylbenzenesulfonamide has a molecular weight of 388.58 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-(3-cyclohexa-1,4-dien-1-ylpropylamino)cyclohexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102521736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).