(4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate

About (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate

(4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate (PubChem CID 87538304) has the molecular formula C28H25BrF3N5O5S and a molecular weight of 680.50 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Name	(4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate
PubChem CID	87538304
Molecular Formula	C28H25BrF3N5O5S
Molecular Weight	680.50 g/mol
Exact Mass	679.07
IUPAC Name	(4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate
SMILES	Cc1ccc(S(=O)(=O)OC(=O)c2cn(-c3nc(N)c(F)cc3F)c3c(Br)c(N4CC(NC(C)C)C4)c(F)cc3c2=O)cc1
InChI	InChI=1S/C28H25BrF3N5O5S/c1-13(2)34-15-10-36(11-15)24-19(30)8-17-23(22(24)29)37(27-21(32)9-20(31)26(33)35-27)12-18(25(17)38)28(39)42-43(40,41)16-6-4-14(3)5-7-16/h4-9,12-13,15,34H,10-11H2,1-3H3,(H2,33,35)
InChIKey	XHDXLQABOSGBBD-UHFFFAOYSA-N
XLogP	4.19
TPSA	136.62 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.50
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate?

The IUPAC name of (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate (CID 87538304) is (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate.

What is the SMILES notation for (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate?

The canonical SMILES for (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate is Cc1ccc(S(=O)(=O)OC(=O)c2cn(-c3nc(N)c(F)cc3F)c3c(Br)c(N4CC(NC(C)C)C4)c(F)cc3c2=O)cc1.

What is the InChIKey of (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate?

The InChIKey is XHDXLQABOSGBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrF3N5O5S/c1-13(2)34-15-10-36(11-15)24-19(30)8-17-23(22(24)29)37(27-21(32)9-20(31)26(33)35-27)12-18(25(17)38)28(39)42-43(40,41)16-6-4-14(3)5-7-16/h4-9,12-13,15,34H,10-11H2,1-3H3,(H2,33,35).

What are the key properties of (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate?

(4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate has a molecular weight of 680.50 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)sulfonyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-4-oxo-7-[3-(propan-2-ylamino)azetidin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 87538304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).