N-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide

C17H21FN2O3S2 — CID 86601002

IUPACN-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide
SMILESCC(C)C(=NO)c1cc(S(=O)(=O)N(C)CCc2ccc(F)cc2)cs1
InChIInChI=1S/C17H21FN2O3S2/c1-12(2)17(19-21)16-10-15(11-24-16)25(22,23)20(3)9-8-13-4-6-14(18)7-5-13/h4-7,10-12,21H,8-9H2,1-3H3
InChIKeySSRAAHQAVWEDKM-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.58
Rot. Bonds7

About N-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide

N-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide (PubChem CID 86601002) has the molecular formula C17H21FN2O3S2 and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide
PubChem CID86601002
Molecular FormulaC17H21FN2O3S2
Molecular Weight384.50 g/mol
Exact Mass384.10
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide
SMILESCC(C)C(=NO)c1cc(S(=O)(=O)N(C)CCc2ccc(F)cc2)cs1
InChIInChI=1S/C17H21FN2O3S2/c1-12(2)17(19-21)16-10-15(11-24-16)25(22,23)20(3)9-8-13-4-6-14(18)7-5-13/h4-7,10-12,21H,8-9H2,1-3H3
InChIKeySSRAAHQAVWEDKM-UHFFFAOYSA-N
XLogP3.58
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Fluoro-4-methyl-2-(4-methylphenyl)sulfonyl-6-thiophen-2-yl-3,5-dihydropyridazine
CID 177855945
2-Methyl-8-thiophen-2-ylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene
CID 24733291
2-Methyl-8-thiophen-2-ylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene
CID 24733295
(7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
CID 11303609
5-Vinylthiophene-3-sulfonic acid[2-(4-fluorophenyl)ethyl]-methyl-amide
CID 21098662
(7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N,6-dimethyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
CID 21098720
2-amino-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-N-methylthiophene-3-sulfonamide
CID 87824313
(7E)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N-methyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
CID 87824347
N-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-sulfonamide
CID 87824634
5-[C-[(dimethylamino)methyl]-N-hydroxycarbonimidoyl]-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-sulfonamide
CID 87825190
N-[2-(4-fluorophenyl)ethyl]-N-methyl-5-(2-nitrosoethyl)thiophene-3-sulfonamide
CID 91365006
N-[2-(4-fluorophenyl)ethyl]-N-methyl-5-(2-nitrosoethyl)thiophene-2-sulfonamide
CID 91372145

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide (CID 86601002) is N-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide is CC(C)C(=NO)c1cc(S(=O)(=O)N(C)CCc2ccc(F)cc2)cs1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide?
The InChIKey is SSRAAHQAVWEDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3S2/c1-12(2)17(19-21)16-10-15(11-24-16)25(22,23)20(3)9-8-13-4-6-14(18)7-5-13/h4-7,10-12,21H,8-9H2,1-3H3.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide?
N-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide has a molecular weight of 384.50 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 86601002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).