1-[2,6-difluoro-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

C21H17F3N4O5S2 — CID 143210741

IUPAC1-[2,6-difluoro-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCNc1cc2c(cc1F)C(=O)N(c1cc(F)c(NC(=O)NS(=O)(=O)c3ccc(C)s3)c(F)c1)CO2
InChIInChI=1S/C21H17F3N4O5S2/c1-10-3-4-18(34-10)35(31,32)27-21(30)26-19-14(23)5-11(6-15(19)24)28-9-33-17-8-16(25-2)13(22)7-12(17)20(28)29/h3-8,25H,9H2,1-2H3,(H2,26,27,30)
InChIKeyNDFYVTVPTRHTBM-UHFFFAOYSA-N
MW526.52 g/mol
LogP4.02
Rot. Bonds5

About 1-[2,6-difluoro-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

1-[2,6-difluoro-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (PubChem CID 143210741) has the molecular formula C21H17F3N4O5S2 and a molecular weight of 526.52 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[2,6-difluoro-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
PubChem CID143210741
Molecular FormulaC21H17F3N4O5S2
Molecular Weight526.52 g/mol
Exact Mass526.06
IUPAC Name1-[2,6-difluoro-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCNc1cc2c(cc1F)C(=O)N(c1cc(F)c(NC(=O)NS(=O)(=O)c3ccc(C)s3)c(F)c1)CO2
InChIInChI=1S/C21H17F3N4O5S2/c1-10-3-4-18(34-10)35(31,32)27-21(30)26-19-14(23)5-11(6-15(19)24)28-9-33-17-8-16(25-2)13(22)7-12(17)20(28)29/h3-8,25H,9H2,1-2H3,(H2,26,27,30)
InChIKeyNDFYVTVPTRHTBM-UHFFFAOYSA-N
XLogP4.02
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[2,6-difluoro-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (CID 143210741) is 1-[2,6-difluoro-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[2,6-difluoro-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[2,6-difluoro-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is CNc1cc2c(cc1F)C(=O)N(c1cc(F)c(NC(=O)NS(=O)(=O)c3ccc(C)s3)c(F)c1)CO2.
What is the InChIKey of 1-[2,6-difluoro-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The InChIKey is NDFYVTVPTRHTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O5S2/c1-10-3-4-18(34-10)35(31,32)27-21(30)26-19-14(23)5-11(6-15(19)24)28-9-33-17-8-16(25-2)13(22)7-12(17)20(28)29/h3-8,25H,9H2,1-2H3,(H2,26,27,30).
What are the key properties of 1-[2,6-difluoro-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
1-[2,6-difluoro-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea has a molecular weight of 526.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is sourced from PubChem (CID 143210741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).