[2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C16H15ClFN3O5S — CID 122616066

IUPAC[2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESNCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)cc(Cl)c2O1
InChIInChI=1S/C16H15ClFN3O5S/c17-13-5-10(20-16(22)23)6-14-15(13)26-11(7-19)8-21(14)27(24,25)12-3-1-9(18)2-4-12/h1-6,11,20H,7-8,19H2,(H,22,23)
InChIKeyKWOONRVIAVGLBF-UHFFFAOYSA-N
MW415.83 g/mol
LogP2.48
Rot. Bonds4

About [2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122616066) has the molecular formula C16H15ClFN3O5S and a molecular weight of 415.83 g/mol. Its IUPAC name is [2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID122616066
Molecular FormulaC16H15ClFN3O5S
Molecular Weight415.83 g/mol
Exact Mass415.04
IUPAC Name[2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESNCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)cc(Cl)c2O1
InChIInChI=1S/C16H15ClFN3O5S/c17-13-5-10(20-16(22)23)6-14-15(13)26-11(7-19)8-21(14)27(24,25)12-3-1-9(18)2-4-12/h1-6,11,20H,7-8,19H2,(H,22,23)
InChIKeyKWOONRVIAVGLBF-UHFFFAOYSA-N
XLogP2.48
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122616066) is [2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)cc(Cl)c2O1.
What is the InChIKey of [2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is KWOONRVIAVGLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O5S/c17-13-5-10(20-16(22)23)6-14-15(13)26-11(7-19)8-21(14)27(24,25)12-3-1-9(18)2-4-12/h1-6,11,20H,7-8,19H2,(H,22,23).
What are the key properties of [2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 415.83 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122616066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).