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

C17H13ClF2N2O4S — CID 134348541

IUPAC[8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid
SMILESO=C(O)NC1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(SF)c21
InChIInChI=1S/C17H13ClF2N2O4S/c18-10-7-8(1-3-11(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)
InChIKeyYBMDQBXXSJSPHR-UHFFFAOYSA-N
MW414.82 g/mol
LogP4.80
Rot. Bonds4

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

[8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid (PubChem CID 134348541) has the molecular formula C17H13ClF2N2O4S and a molecular weight of 414.82 g/mol. Its IUPAC name is [8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid.

Molecular Properties

Compound Name[8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid
PubChem CID134348541
Molecular FormulaC17H13ClF2N2O4S
Molecular Weight414.82 g/mol
Exact Mass414.03
IUPAC Name[8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid
SMILESO=C(O)NC1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(SF)c21
InChIInChI=1S/C17H13ClF2N2O4S/c18-10-7-8(1-3-11(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)
InChIKeyYBMDQBXXSJSPHR-UHFFFAOYSA-N
XLogP4.80
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[8-[(3,4-difluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348476
[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamic acid;hydrochloride
CID 134348406
methyl N-[(4R)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340231
[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] carbamate
CID 134348560
[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride
CID 170305189
methyl N-[(4S)-5-fluoro-8-[(4-fluoro-3-methoxyphenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340241
(4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348603
(4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
CID 134348459
N-(3-chloro-4-fluorophenyl)-3-(cyclopropylsulfonylamino)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide
CID 135337993
4-amino-5-fluoro-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348372
[8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348700

Frequently Asked Questions

What is the IUPAC name of [8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid?
The IUPAC name of [8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid (CID 134348541) is [8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid.
What is the SMILES notation for [8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid?
The canonical SMILES for [8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid is O=C(O)NC1CCOc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(SF)c21.
What is the InChIKey of [8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid?
The InChIKey is YBMDQBXXSJSPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N2O4S/c18-10-7-8(1-3-11(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-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid?
[8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid has a molecular weight of 414.82 g/mol, XLogP of 4.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid is sourced from PubChem (CID 134348541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).