1-(5-chlorothiophen-2-yl)sulfonyl-3-[[3-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]methyl]urea

C21H18ClFN4O5S2 — CID 11656600

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[[3-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]methyl]urea
SMILESCNc1cc2c(cc1F)C(=O)N(c1cccc(CNC(=O)NS(=O)(=O)c3ccc(Cl)s3)c1)CO2
InChIInChI=1S/C21H18ClFN4O5S2/c1-24-16-9-17-14(8-15(16)23)20(28)27(11-32-17)13-4-2-3-12(7-13)10-25-21(29)26-34(30,31)19-6-5-18(22)33-19/h2-9,24H,10-11H2,1H3,(H2,25,26,29)
InChIKeyLWRDKCOFIXEBNQ-UHFFFAOYSA-N
MW524.98 g/mol
LogP3.77
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[[3-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]methyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[[3-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]methyl]urea (PubChem CID 11656600) has the molecular formula C21H18ClFN4O5S2 and a molecular weight of 524.98 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[[3-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[[3-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]methyl]urea
PubChem CID11656600
Molecular FormulaC21H18ClFN4O5S2
Molecular Weight524.98 g/mol
Exact Mass524.04
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[[3-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]methyl]urea
SMILESCNc1cc2c(cc1F)C(=O)N(c1cccc(CNC(=O)NS(=O)(=O)c3ccc(Cl)s3)c1)CO2
InChIInChI=1S/C21H18ClFN4O5S2/c1-24-16-9-17-14(8-15(16)23)20(28)27(11-32-17)13-4-2-3-12(7-13)10-25-21(29)26-34(30,31)19-6-5-18(22)33-19/h2-9,24H,10-11H2,1H3,(H2,25,26,29)
InChIKeyLWRDKCOFIXEBNQ-UHFFFAOYSA-N
XLogP3.77
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.98
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[[3-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]methyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[[3-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]methyl]urea (CID 11656600) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[[3-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[[3-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[[3-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]methyl]urea is CNc1cc2c(cc1F)C(=O)N(c1cccc(CNC(=O)NS(=O)(=O)c3ccc(Cl)s3)c1)CO2.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[[3-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]methyl]urea?
The InChIKey is LWRDKCOFIXEBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O5S2/c1-24-16-9-17-14(8-15(16)23)20(28)27(11-32-17)13-4-2-3-12(7-13)10-25-21(29)26-34(30,31)19-6-5-18(22)33-19/h2-9,24H,10-11H2,1H3,(H2,25,26,29).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[[3-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]methyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[[3-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]methyl]urea has a molecular weight of 524.98 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[[3-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 11656600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).