N-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine

C20H26N2O4S3 — CID 20888766

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCC2=CCCCC2)s1
InChIInChI=1S/C20H26N2O4S3/c1-3-28(23,24)20-22-19(29(25,26)17-11-9-15(2)10-12-17)18(27-20)21-14-13-16-7-5-4-6-8-16/h7,9-12,21H,3-6,8,13-14H2,1-2H3
InChIKeyADPDQQQKCPWBKE-UHFFFAOYSA-N
MW454.64 g/mol
LogP4.38
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine

N-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine (PubChem CID 20888766) has the molecular formula C20H26N2O4S3 and a molecular weight of 454.64 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine
PubChem CID20888766
Molecular FormulaC20H26N2O4S3
Molecular Weight454.64 g/mol
Exact Mass454.11
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCC2=CCCCC2)s1
InChIInChI=1S/C20H26N2O4S3/c1-3-28(23,24)20-22-19(29(25,26)17-11-9-15(2)10-12-17)18(27-20)21-14-13-16-7-5-4-6-8-16/h7,9-12,21H,3-6,8,13-14H2,1-2H3
InChIKeyADPDQQQKCPWBKE-UHFFFAOYSA-N
XLogP4.38
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[2-(cyclohexen-1-yl)ethylamino]pyridazin-3-yl]-4-methylbenzenesulfonamide
CID 113039369
2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine
CID 27656288
N-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonylaniline
CID 61146886
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 3637173
N-[6-[2-(cyclohexen-1-yl)ethylamino]pyridazin-3-yl]-3,4-dimethylbenzenesulfonamide
CID 113039373
4-[2-(cyclohexen-1-yl)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 61147188
2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-amine
CID 23607465
N-[6-[2-(cyclohexen-1-yl)ethylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide
CID 113039383
(1Z)-1-(4-methylphenyl)sulfonylcyclododecene
CID 134942172
N-[4-[2-(cyclohexen-1-yl)ethylamino]phenyl]-3-methylbenzenesulfonamide
CID 112980883
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16801888
1-N-[2-(cyclohexen-1-yl)ethyl]-4-methylbenzene-1,2-diamine
CID 107845952

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine (CID 20888766) is N-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine is CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCC2=CCCCC2)s1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine?
The InChIKey is ADPDQQQKCPWBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S3/c1-3-28(23,24)20-22-19(29(25,26)17-11-9-15(2)10-12-17)18(27-20)21-14-13-16-7-5-4-6-8-16/h7,9-12,21H,3-6,8,13-14H2,1-2H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine?
N-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine has a molecular weight of 454.64 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine is sourced from PubChem (CID 20888766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).