[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[(4Z)-4-hydroxyimino-7-methoxychromen-2-yl]methanone

C21H19F2N3O6S — CID 167432165

IUPAC[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[(4Z)-4-hydroxyimino-7-methoxychromen-2-yl]methanone
SMILESCOc1ccc2/c(=N\O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)oc2c1
InChIInChI=1S/C21H19F2N3O6S/c1-31-13-2-4-15-18(24-28)12-20(32-19(15)10-13)21(27)25-6-8-26(9-7-25)33(29,30)14-3-5-16(22)17(23)11-14/h2-5,10-12,28H,6-9H2,1H3/b24-18-
InChIKeyKLDZWUKEYNHSOV-MOHJPFBDSA-N
MW479.46 g/mol
LogP2.16
Rot. Bonds4

About [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[(4Z)-4-hydroxyimino-7-methoxychromen-2-yl]methanone

[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[(4Z)-4-hydroxyimino-7-methoxychromen-2-yl]methanone (PubChem CID 167432165) has the molecular formula C21H19F2N3O6S and a molecular weight of 479.46 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[(4Z)-4-hydroxyimino-7-methoxychromen-2-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[(4Z)-4-hydroxyimino-7-methoxychromen-2-yl]methanone
PubChem CID167432165
Molecular FormulaC21H19F2N3O6S
Molecular Weight479.46 g/mol
Exact Mass479.10
IUPAC Name[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[(4Z)-4-hydroxyimino-7-methoxychromen-2-yl]methanone
SMILESCOc1ccc2/c(=N\O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)oc2c1
InChIInChI=1S/C21H19F2N3O6S/c1-31-13-2-4-15-18(24-28)12-20(32-19(15)10-13)21(27)25-6-8-26(9-7-25)33(29,30)14-3-5-16(22)17(23)11-14/h2-5,10-12,28H,6-9H2,1H3/b24-18-
InChIKeyKLDZWUKEYNHSOV-MOHJPFBDSA-N
XLogP2.16
TPSA112.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[(4Z)-4-hydroxyimino-7-methoxychromen-2-yl]methanone?
The IUPAC name of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[(4Z)-4-hydroxyimino-7-methoxychromen-2-yl]methanone (CID 167432165) is [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[(4Z)-4-hydroxyimino-7-methoxychromen-2-yl]methanone.
What is the SMILES notation for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[(4Z)-4-hydroxyimino-7-methoxychromen-2-yl]methanone?
The canonical SMILES for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[(4Z)-4-hydroxyimino-7-methoxychromen-2-yl]methanone is COc1ccc2/c(=N\O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)oc2c1.
What is the InChIKey of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[(4Z)-4-hydroxyimino-7-methoxychromen-2-yl]methanone?
The InChIKey is KLDZWUKEYNHSOV-MOHJPFBDSA-N. The full InChI is InChI=1S/C21H19F2N3O6S/c1-31-13-2-4-15-18(24-28)12-20(32-19(15)10-13)21(27)25-6-8-26(9-7-25)33(29,30)14-3-5-16(22)17(23)11-14/h2-5,10-12,28H,6-9H2,1H3/b24-18-.
What are the key properties of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[(4Z)-4-hydroxyimino-7-methoxychromen-2-yl]methanone?
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[(4Z)-4-hydroxyimino-7-methoxychromen-2-yl]methanone has a molecular weight of 479.46 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[(4Z)-4-hydroxyimino-7-methoxychromen-2-yl]methanone is sourced from PubChem (CID 167432165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).