N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide

C16H13ClF3N3O3S3 — CID 2820442

IUPACN-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
SMILESCn1nc(-c2ccc(S(=O)(=O)N=S(C)(=O)c3ccc(Cl)cc3)s2)cc1C(F)(F)F
InChIInChI=1S/C16H13ClF3N3O3S3/c1-23-14(16(18,19)20)9-12(21-23)13-7-8-15(27-13)29(25,26)22-28(2,24)11-5-3-10(17)4-6-11/h3-9H,1-2H3
InChIKeyFSZYRYSWTAAQHD-UHFFFAOYSA-N
MW483.95 g/mol
LogP4.67
Rot. Bonds4

About N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide

N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide (PubChem CID 2820442) has the molecular formula C16H13ClF3N3O3S3 and a molecular weight of 483.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
PubChem CID2820442
Molecular FormulaC16H13ClF3N3O3S3
Molecular Weight483.95 g/mol
Exact Mass482.98
IUPAC NameN-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
SMILESCn1nc(-c2ccc(S(=O)(=O)N=S(C)(=O)c3ccc(Cl)cc3)s2)cc1C(F)(F)F
InChIInChI=1S/C16H13ClF3N3O3S3/c1-23-14(16(18,19)20)9-12(21-23)13-7-8-15(27-13)29(25,26)22-28(2,24)11-5-3-10(17)4-6-11/h3-9H,1-2H3
InChIKeyFSZYRYSWTAAQHD-UHFFFAOYSA-N
XLogP4.67
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]-thiophene-2-sulfonamide
CID 2820380
4-[5-(5-Chloro-thiophen-2-yl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10716372
5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-2-sulfonamide
CID 2820331
5-[1-Methyl-5-(Trifluoromethyl)-1H-Pyrazol-3-Yl]Thiophene-2-Sulfonyl Chloride
CID 2775671
(E)-2-(4-chlorophenyl)sulfonyl-3-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]prop-2-enenitrile
CID 5897783
5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-sulfamoylphenyl)thiophene-2-sulfonamide
CID 57750936
5-[1-Methyl-3-(trifluoromethyl)-1h-pyrazol-5-yl]thiophene-2-sulfonyl chloride
CID 2775673
5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)thiophene-2-sulfonamide
CID 2820354
3,5-Dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole
CID 2820449
N-(4-chlorophenyl)-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanimine
CID 2821134
(E)-2-methylsulfonyl-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-enenitrile
CID 5715766
N-[(4-chlorophenyl)-methylidene-oxo-lambda6-sulfanyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
CID 155549433

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide (CID 2820442) is N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide is Cn1nc(-c2ccc(S(=O)(=O)N=S(C)(=O)c3ccc(Cl)cc3)s2)cc1C(F)(F)F.
What is the InChIKey of N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is FSZYRYSWTAAQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O3S3/c1-23-14(16(18,19)20)9-12(21-23)13-7-8-15(27-13)29(25,26)22-28(2,24)11-5-3-10(17)4-6-11/h3-9H,1-2H3.
What are the key properties of N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide?
N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 483.95 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 2820442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).