N-[2-(cyclohexen-1-yl)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide

C16H17F3N2O3S2 — CID 20935891

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCC1=CCCCC1)c1ccc(-c2cc(C(F)(F)F)on2)s1
InChIInChI=1S/C16H17F3N2O3S2/c17-16(18,19)14-10-12(21-24-14)13-6-7-15(25-13)26(22,23)20-9-8-11-4-2-1-3-5-11/h4,6-7,10,20H,1-3,5,8-9H2
InChIKeyQWQUUECTKBGTER-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.59
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide

N-[2-(cyclohexen-1-yl)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide (PubChem CID 20935891) has the molecular formula C16H17F3N2O3S2 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
PubChem CID20935891
Molecular FormulaC16H17F3N2O3S2
Molecular Weight406.45 g/mol
Exact Mass406.06
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCC1=CCCCC1)c1ccc(-c2cc(C(F)(F)F)on2)s1
InChIInChI=1S/C16H17F3N2O3S2/c17-16(18,19)14-10-12(21-24-14)13-6-7-15(25-13)26(22,23)20-9-8-11-4-2-1-3-5-11/h4,6-7,10,20H,1-3,5,8-9H2
InChIKeyQWQUUECTKBGTER-UHFFFAOYSA-N
XLogP4.59
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxyphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 16025226
3,5-dimethyl-N-[(5-phenylthiophen-2-yl)methyl]-1,2-oxazole-4-sulfonamide
CID 76317025
3-[5-(tetrahydro-1H-pyrrol-1-ylsulfonyl)-2-thienyl]-5-(trifluoromethyl)isoxazole
CID 2823119
3-(Thiophen-2-yl)-5-(trifluoromethyl)isoxazole
CID 736194
1-Phenyl-4-({5-[3-(trifluoromethyl)isoxazol-5-yl]thien-2-yl}sulfonyl)piperazine
CID 2823120
N-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 16025196
1-(4-Fluorophenyl)-4-({5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl}sulfonyl)piperazine
CID 16025246
N-[(3-bromophenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 16025258
5-(3-methyl-1,2-oxazol-5-yl)-N-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 16024975
N-benzyl-N-[2-(dimethylamino)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 16025221
N-(3-acetylphenyl)-5-(3-methyl-5-isoxazolyl)-2-thiophenesulfonamide
CID 20936238
N,N-Dimethyl-5-[5-(trifluoromethyl)-3-isoxazolyl]-2-thiophenesulfonamide
CID 542127

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide (CID 20935891) is N-[2-(cyclohexen-1-yl)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide is O=S(=O)(NCCC1=CCCCC1)c1ccc(-c2cc(C(F)(F)F)on2)s1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is QWQUUECTKBGTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3S2/c17-16(18,19)14-10-12(21-24-14)13-6-7-15(25-13)26(22,23)20-9-8-11-4-2-1-3-5-11/h4,6-7,10,20H,1-3,5,8-9H2.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
N-[2-(cyclohexen-1-yl)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 406.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 20935891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).