N-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-sulfonamide

C17H19FN2O3S2 — CID 87824634

IUPACN-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-sulfonamide
SMILESC/C(=N/O)c1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)C2CC2)s1
InChIInChI=1S/C17H19FN2O3S2/c1-12(19-21)16-8-9-17(24-16)25(22,23)20(15-6-7-15)11-10-13-2-4-14(18)5-3-13/h2-5,8-9,15,21H,6-7,10-11H2,1H3/b19-12-
InChIKeyZKSPILHERAQFOM-UNOMPAQXSA-N
MW382.48 g/mol
LogP3.48
Rot. Bonds7

About N-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-sulfonamide

N-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-sulfonamide (PubChem CID 87824634) has the molecular formula C17H19FN2O3S2 and a molecular weight of 382.48 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-sulfonamide
PubChem CID87824634
Molecular FormulaC17H19FN2O3S2
Molecular Weight382.48 g/mol
Exact Mass382.08
IUPAC NameN-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-sulfonamide
SMILESC/C(=N/O)c1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)C2CC2)s1
InChIInChI=1S/C17H19FN2O3S2/c1-12(19-21)16-8-9-17(24-16)25(22,23)20(15-6-7-15)11-10-13-2-4-14(18)5-3-13/h2-5,8-9,15,21H,6-7,10-11H2,1H3/b19-12-
InChIKeyZKSPILHERAQFOM-UNOMPAQXSA-N
XLogP3.48
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.48
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'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-sulfonamide?
The IUPAC name of N-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-sulfonamide (CID 87824634) is N-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-sulfonamide?
The canonical SMILES for N-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-sulfonamide is C/C(=N/O)c1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)C2CC2)s1.
What is the InChIKey of N-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-sulfonamide?
The InChIKey is ZKSPILHERAQFOM-UNOMPAQXSA-N. The full InChI is InChI=1S/C17H19FN2O3S2/c1-12(19-21)16-8-9-17(24-16)25(22,23)20(15-6-7-15)11-10-13-2-4-14(18)5-3-13/h2-5,8-9,15,21H,6-7,10-11H2,1H3/b19-12-.
What are the key properties of N-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-sulfonamide?
N-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-sulfonamide has a molecular weight of 382.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-sulfonamide is sourced from PubChem (CID 87824634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).