2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide

C22H16ClF3N4O2S — CID 142590491

IUPAC2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide
SMILESCCc1c(F)c(-c2cc(F)c(NS(=O)c3ccccc3Cl)nc2OC)cc2cnc(F)nc12
InChIInChI=1S/C22H16ClF3N4O2S/c1-3-12-18(25)13(8-11-10-27-22(26)28-19(11)12)14-9-16(24)20(29-21(14)32-2)30-33(31)17-7-5-4-6-15(17)23/h4-10H,3H2,1-2H3,(H,29,30)
InChIKeyWVKFJBWTRUFFPM-UHFFFAOYSA-N
MW492.91 g/mol
LogP5.47
Rot. Bonds6

About 2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide

2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide (PubChem CID 142590491) has the molecular formula C22H16ClF3N4O2S and a molecular weight of 492.91 g/mol. Its IUPAC name is 2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide.

Molecular Properties

Compound Name2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide
PubChem CID142590491
Molecular FormulaC22H16ClF3N4O2S
Molecular Weight492.91 g/mol
Exact Mass492.06
IUPAC Name2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide
SMILESCCc1c(F)c(-c2cc(F)c(NS(=O)c3ccccc3Cl)nc2OC)cc2cnc(F)nc12
InChIInChI=1S/C22H16ClF3N4O2S/c1-3-12-18(25)13(8-11-10-27-22(26)28-19(11)12)14-9-16(24)20(29-21(14)32-2)30-33(31)17-7-5-4-6-15(17)23/h4-10H,3H2,1-2H3,(H,29,30)
InChIKeyWVKFJBWTRUFFPM-UHFFFAOYSA-N
XLogP5.47
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.91
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide with MolForge

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Related Compounds

1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 160902669
N-(2-chlorophenyl)sulfanyl-3-fluoro-5-(2-fluoroquinazolin-6-yl)-6-methoxypyridin-2-amine
CID 142590386
N-(2-chlorophenyl)sulfanyl-4-(8-ethyl-2-fluoroquinazolin-6-yl)-2-fluoro-5-methoxyaniline
CID 142488942
6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine
CID 142590509
2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
CID 138706969
N-[4-[2-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfinamide
CID 166740461
2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide
CID 142264004
N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine
CID 142590390
2,3-dichloro-N-(3-methoxypyrido[3,4-b]pyrazin-2-yl)benzenesulfinamide
CID 143010648
2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide
CID 143608110
2-fluoro-6-(2-methoxy-6-methyl-3-pyridinyl)-8-methylquinazoline
CID 142590420
tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-N-(4-ethylcyclohexyl)quinazolin-2-amine;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethyl-2-fluoroquinazoline;4-N-methylcyclohexane-1,4-diamine
CID 167623973

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide?
The IUPAC name of 2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide (CID 142590491) is 2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide.
What is the SMILES notation for 2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide?
The canonical SMILES for 2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide is CCc1c(F)c(-c2cc(F)c(NS(=O)c3ccccc3Cl)nc2OC)cc2cnc(F)nc12.
What is the InChIKey of 2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide?
The InChIKey is WVKFJBWTRUFFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2S/c1-3-12-18(25)13(8-11-10-27-22(26)28-19(11)12)14-9-16(24)20(29-21(14)32-2)30-33(31)17-7-5-4-6-15(17)23/h4-10H,3H2,1-2H3,(H,29,30).
What are the key properties of 2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide?
2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide has a molecular weight of 492.91 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide is sourced from PubChem (CID 142590491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).