[8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid

C17H13F3N2O4S — CID 134348476

IUPAC[8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid
SMILESO=C(O)NC1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)ccc(SF)c21
InChIInChI=1S/C17H13F3N2O4S/c18-10-3-1-8(7-11(10)19)21-16(23)9-2-4-13(27-20)14-12(22-17(24)25)5-6-26-15(9)14/h1-4,7,12,22H,5-6H2,(H,21,23)(H,24,25)
InChIKeyMOQCXHSOOWIHNP-UHFFFAOYSA-N
MW398.36 g/mol
LogP4.28
Rot. Bonds4

About [8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid

[8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid (PubChem CID 134348476) has the molecular formula C17H13F3N2O4S and a molecular weight of 398.36 g/mol. Its IUPAC name is [8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid.

Molecular Properties

Compound Name[8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid
PubChem CID134348476
Molecular FormulaC17H13F3N2O4S
Molecular Weight398.36 g/mol
Exact Mass398.05
IUPAC Name[8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid
SMILESO=C(O)NC1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)ccc(SF)c21
InChIInChI=1S/C17H13F3N2O4S/c18-10-3-1-8(7-11(10)19)21-16(23)9-2-4-13(27-20)14-12(22-17(24)25)5-6-26-15(9)14/h1-4,7,12,22H,5-6H2,(H,21,23)(H,24,25)
InChIKeyMOQCXHSOOWIHNP-UHFFFAOYSA-N
XLogP4.28
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348541
[8-[(3,4-difluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348569
[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamic acid;hydrochloride
CID 134348406
methyl N-[(4S)-5-fluoro-8-[(4-fluoro-3-methoxyphenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340241
methyl N-[(4R)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340231
[8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348700
4-amino-5-fluoro-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348372
N-(3,4-difluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348335
(4S)-4-amino-N-(3,4-difluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
CID 161190860
3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340331
[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 134348560
1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139328578

Frequently Asked Questions

What is the IUPAC name of [8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid?
The IUPAC name of [8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid (CID 134348476) is [8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid.
What is the SMILES notation for [8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid?
The canonical SMILES for [8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid is O=C(O)NC1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)ccc(SF)c21.
What is the InChIKey of [8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid?
The InChIKey is MOQCXHSOOWIHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4S/c18-10-3-1-8(7-11(10)19)21-16(23)9-2-4-13(27-20)14-12(22-17(24)25)5-6-26-15(9)14/h1-4,7,12,22H,5-6H2,(H,21,23)(H,24,25).
What are the key properties of [8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid?
[8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid has a molecular weight of 398.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid is sourced from PubChem (CID 134348476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).