6-chloro-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

C17H14ClFN2O4S — CID 95163322

IUPAC6-chloro-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESO=C1COc2cc(S(=O)(=O)N[C@@H]3C[C@H]3c3cccc(F)c3)c(Cl)cc2N1
InChIInChI=1S/C17H14ClFN2O4S/c18-12-6-14-15(25-8-17(22)20-14)7-16(12)26(23,24)21-13-5-11(13)9-2-1-3-10(19)4-9/h1-4,6-7,11,13,21H,5,8H2,(H,20,22)/t11-,13+/m0/s1
InChIKeyICIQRUZCMFFCJT-WCQYABFASA-N
MW396.83 g/mol
LogP2.64
Rot. Bonds4

About 6-chloro-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

6-chloro-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 95163322) has the molecular formula C17H14ClFN2O4S and a molecular weight of 396.83 g/mol. Its IUPAC name is 6-chloro-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID95163322
Molecular FormulaC17H14ClFN2O4S
Molecular Weight396.83 g/mol
Exact Mass396.03
IUPAC Name6-chloro-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESO=C1COc2cc(S(=O)(=O)N[C@@H]3C[C@H]3c3cccc(F)c3)c(Cl)cc2N1
InChIInChI=1S/C17H14ClFN2O4S/c18-12-6-14-15(25-8-17(22)20-14)7-16(12)26(23,24)21-13-5-11(13)9-2-1-3-10(19)4-9/h1-4,6-7,11,13,21H,5,8H2,(H,20,22)/t11-,13+/m0/s1
InChIKeyICIQRUZCMFFCJT-WCQYABFASA-N
XLogP2.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 6-chloro-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (CID 95163322) is 6-chloro-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 6-chloro-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is O=C1COc2cc(S(=O)(=O)N[C@@H]3C[C@H]3c3cccc(F)c3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is ICIQRUZCMFFCJT-WCQYABFASA-N. The full InChI is InChI=1S/C17H14ClFN2O4S/c18-12-6-14-15(25-8-17(22)20-14)7-16(12)26(23,24)21-13-5-11(13)9-2-1-3-10(19)4-9/h1-4,6-7,11,13,21H,5,8H2,(H,20,22)/t11-,13+/m0/s1.
What are the key properties of 6-chloro-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
6-chloro-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 396.83 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 95163322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).