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

C17H22FN3O3S2 — CID 87824313

IUPAC2-amino-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-N-methylthiophene-3-sulfonamide
SMILESCC(C)/C(=N/O)c1cc(S(=O)(=O)N(C)CCc2ccc(F)cc2)c(N)s1
InChIInChI=1S/C17H22FN3O3S2/c1-11(2)16(20-22)14-10-15(17(19)25-14)26(23,24)21(3)9-8-12-4-6-13(18)7-5-12/h4-7,10-11,22H,8-9,19H2,1-3H3/b20-16-
InChIKeyPDRHLIPDFAXLLN-SILNSSARSA-N
MW399.51 g/mol
LogP3.17
Rot. Bonds7

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

2-amino-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-N-methylthiophene-3-sulfonamide (PubChem CID 87824313) has the molecular formula C17H22FN3O3S2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-amino-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2-amino-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-N-methylthiophene-3-sulfonamide
PubChem CID87824313
Molecular FormulaC17H22FN3O3S2
Molecular Weight399.51 g/mol
Exact Mass399.11
IUPAC Name2-amino-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-N-methylthiophene-3-sulfonamide
SMILESCC(C)/C(=N/O)c1cc(S(=O)(=O)N(C)CCc2ccc(F)cc2)c(N)s1
InChIInChI=1S/C17H22FN3O3S2/c1-11(2)16(20-22)14-10-15(17(19)25-14)26(23,24)21(3)9-8-12-4-6-13(18)7-5-12/h4-7,10-11,22H,8-9,19H2,1-3H3/b20-16-
InChIKeyPDRHLIPDFAXLLN-SILNSSARSA-N
XLogP3.17
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-amino-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-N-methylthiophene-3-sulfonamide?
The IUPAC name of 2-amino-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-N-methylthiophene-3-sulfonamide (CID 87824313) is 2-amino-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for 2-amino-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-N-methylthiophene-3-sulfonamide?
The canonical SMILES for 2-amino-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-N-methylthiophene-3-sulfonamide is CC(C)/C(=N/O)c1cc(S(=O)(=O)N(C)CCc2ccc(F)cc2)c(N)s1.
What is the InChIKey of 2-amino-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-N-methylthiophene-3-sulfonamide?
The InChIKey is PDRHLIPDFAXLLN-SILNSSARSA-N. The full InChI is InChI=1S/C17H22FN3O3S2/c1-11(2)16(20-22)14-10-15(17(19)25-14)26(23,24)21(3)9-8-12-4-6-13(18)7-5-12/h4-7,10-11,22H,8-9,19H2,1-3H3/b20-16-.
What are the key properties of 2-amino-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-N-methylthiophene-3-sulfonamide?
2-amino-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-N-methylthiophene-3-sulfonamide has a molecular weight of 399.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(4-fluorophenyl)ethyl]-5-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 87824313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).