(7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N,6-dimethyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide

C18H21FN2O3S2 — CID 21098720

IUPAC(7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N,6-dimethyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
SMILESCC1CCc2c(S(=O)(=O)N(C)CCc3ccc(F)cc3)csc2/C1=N\O
InChIInChI=1S/C18H21FN2O3S2/c1-12-3-8-15-16(11-25-18(15)17(12)20-22)26(23,24)21(2)10-9-13-4-6-14(19)7-5-13/h4-7,11-12,22H,3,8-10H2,1-2H3/b20-17-
InChIKeyAUSSDBWXHWPMSA-JZJYNLBNSA-N
MW396.51 g/mol
LogP3.51
Rot. Bonds5

About (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N,6-dimethyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide

(7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N,6-dimethyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide (PubChem CID 21098720) has the molecular formula C18H21FN2O3S2 and a molecular weight of 396.51 g/mol. Its IUPAC name is (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N,6-dimethyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound Name(7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N,6-dimethyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
PubChem CID21098720
Molecular FormulaC18H21FN2O3S2
Molecular Weight396.51 g/mol
Exact Mass396.10
IUPAC Name(7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N,6-dimethyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
SMILESCC1CCc2c(S(=O)(=O)N(C)CCc3ccc(F)cc3)csc2/C1=N\O
InChIInChI=1S/C18H21FN2O3S2/c1-12-3-8-15-16(11-25-18(15)17(12)20-22)26(23,24)21(2)10-9-13-4-6-14(19)7-5-13/h4-7,11-12,22H,3,8-10H2,1-2H3/b20-17-
InChIKeyAUSSDBWXHWPMSA-JZJYNLBNSA-N
XLogP3.51
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.51
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 (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N,6-dimethyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
The IUPAC name of (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N,6-dimethyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide (CID 21098720) is (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N,6-dimethyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N,6-dimethyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
The canonical SMILES for (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N,6-dimethyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide is CC1CCc2c(S(=O)(=O)N(C)CCc3ccc(F)cc3)csc2/C1=N\O.
What is the InChIKey of (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N,6-dimethyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
The InChIKey is AUSSDBWXHWPMSA-JZJYNLBNSA-N. The full InChI is InChI=1S/C18H21FN2O3S2/c1-12-3-8-15-16(11-25-18(15)17(12)20-22)26(23,24)21(2)10-9-13-4-6-14(19)7-5-13/h4-7,11-12,22H,3,8-10H2,1-2H3/b20-17-.
What are the key properties of (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N,6-dimethyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide?
(7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N,6-dimethyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide has a molecular weight of 396.51 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-N-[2-(4-fluorophenyl)ethyl]-7-hydroxyimino-N,6-dimethyl-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 21098720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).