[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid

C16H15F2N3O5S — CID 118163579

IUPAC[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
SMILESO=C(O)Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)c(F)c1)CC(CO)C2
InChIInChI=1S/C16H15F2N3O5S/c17-12-2-1-11(5-13(12)18)27(25,26)21-7-9(8-22)3-14-15(21)4-10(6-19-14)20-16(23)24/h1-2,4-6,9,20,22H,3,7-8H2,(H,23,24)
InChIKeyQQSGVSYOTAOMCB-UHFFFAOYSA-N
MW399.38 g/mol
LogP1.81
Rot. Bonds4

About [5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid

[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid (PubChem CID 118163579) has the molecular formula C16H15F2N3O5S and a molecular weight of 399.38 g/mol. Its IUPAC name is [5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid.

Molecular Properties

Compound Name[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
PubChem CID118163579
Molecular FormulaC16H15F2N3O5S
Molecular Weight399.38 g/mol
Exact Mass399.07
IUPAC Name[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid
SMILESO=C(O)Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)c(F)c1)CC(CO)C2
InChIInChI=1S/C16H15F2N3O5S/c17-12-2-1-11(5-13(12)18)27(25,26)21-7-9(8-22)3-14-15(21)4-10(6-19-14)20-16(23)24/h1-2,4-6,9,20,22H,3,7-8H2,(H,23,24)
InChIKeyQQSGVSYOTAOMCB-UHFFFAOYSA-N
XLogP1.81
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid?
The IUPAC name of [5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid (CID 118163579) is [5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid.
What is the SMILES notation for [5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid?
The canonical SMILES for [5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid is O=C(O)Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)c(F)c1)CC(CO)C2.
What is the InChIKey of [5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid?
The InChIKey is QQSGVSYOTAOMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O5S/c17-12-2-1-11(5-13(12)18)27(25,26)21-7-9(8-22)3-14-15(21)4-10(6-19-14)20-16(23)24/h1-2,4-6,9,20,22H,3,7-8H2,(H,23,24).
What are the key properties of [5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid?
[5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid has a molecular weight of 399.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-difluorophenyl)sulfonyl-7-(hydroxymethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamic acid is sourced from PubChem (CID 118163579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).