6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline

C20H18F2N2O3S — CID 90079991

IUPAC6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline
SMILESCc1cnc2ccc(C(=O)c3cc(F)cc(CCCNS(=O)O)c3F)cc2c1
InChIInChI=1S/C20H18F2N2O3S/c1-12-7-15-8-14(4-5-18(15)23-11-12)20(25)17-10-16(21)9-13(19(17)22)3-2-6-24-28(26)27/h4-5,7-11,24H,2-3,6H2,1H3,(H,26,27)
InChIKeyHERXKJRGGIBKKV-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.71
Rot. Bonds7

About 6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline

6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline (PubChem CID 90079991) has the molecular formula C20H18F2N2O3S and a molecular weight of 404.44 g/mol. Its IUPAC name is 6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline.

Molecular Properties

Compound Name6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline
PubChem CID90079991
Molecular FormulaC20H18F2N2O3S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline
SMILESCc1cnc2ccc(C(=O)c3cc(F)cc(CCCNS(=O)O)c3F)cc2c1
InChIInChI=1S/C20H18F2N2O3S/c1-12-7-15-8-14(4-5-18(15)23-11-12)20(25)17-10-16(21)9-13(19(17)22)3-2-6-24-28(26)27/h4-5,7-11,24H,2-3,6H2,1H3,(H,26,27)
InChIKeyHERXKJRGGIBKKV-UHFFFAOYSA-N
XLogP3.71
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline?
The IUPAC name of 6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline (CID 90079991) is 6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline.
What is the SMILES notation for 6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline?
The canonical SMILES for 6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline is Cc1cnc2ccc(C(=O)c3cc(F)cc(CCCNS(=O)O)c3F)cc2c1.
What is the InChIKey of 6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline?
The InChIKey is HERXKJRGGIBKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O3S/c1-12-7-15-8-14(4-5-18(15)23-11-12)20(25)17-10-16(21)9-13(19(17)22)3-2-6-24-28(26)27/h4-5,7-11,24H,2-3,6H2,1H3,(H,26,27).
What are the key properties of 6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline?
6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline has a molecular weight of 404.44 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,5-difluoro-3-[3-(sulfinoamino)propyl]benzoyl]-3-methylquinoline is sourced from PubChem (CID 90079991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).