N-[2-chloro-5-[4-(3-methoxyphenyl)-3-oxo-1,4-benzoxazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C26H19ClFN3O5S — CID 148928697

IUPACN-[2-chloro-5-[4-(3-methoxyphenyl)-3-oxo-1,4-benzoxazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOc1cccc(N2C(=O)COc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)c1
InChIInChI=1S/C26H19ClFN3O5S/c1-35-20-4-2-3-19(13-20)31-23-12-16(5-10-24(23)36-15-25(31)32)17-11-22(26(27)29-14-17)30-37(33,34)21-8-6-18(28)7-9-21/h2-14,30H,15H2,1H3
InChIKeyPLMTWNPHBGZBQW-UHFFFAOYSA-N
MW539.97 g/mol
LogP5.41
Rot. Bonds6

About N-[2-chloro-5-[4-(3-methoxyphenyl)-3-oxo-1,4-benzoxazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-[4-(3-methoxyphenyl)-3-oxo-1,4-benzoxazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 148928697) has the molecular formula C26H19ClFN3O5S and a molecular weight of 539.97 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(3-methoxyphenyl)-3-oxo-1,4-benzoxazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(3-methoxyphenyl)-3-oxo-1,4-benzoxazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID148928697
Molecular FormulaC26H19ClFN3O5S
Molecular Weight539.97 g/mol
Exact Mass539.07
IUPAC NameN-[2-chloro-5-[4-(3-methoxyphenyl)-3-oxo-1,4-benzoxazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOc1cccc(N2C(=O)COc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)c1
InChIInChI=1S/C26H19ClFN3O5S/c1-35-20-4-2-3-19(13-20)31-23-12-16(5-10-24(23)36-15-25(31)32)17-11-22(26(27)29-14-17)30-37(33,34)21-8-6-18(28)7-9-21/h2-14,30H,15H2,1H3
InChIKeyPLMTWNPHBGZBQW-UHFFFAOYSA-N
XLogP5.41
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.97
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-(3-methoxyphenyl)-3-oxo-1,4-benzoxazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(3-methoxyphenyl)-3-oxo-1,4-benzoxazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 148928697) is N-[2-chloro-5-[4-(3-methoxyphenyl)-3-oxo-1,4-benzoxazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(3-methoxyphenyl)-3-oxo-1,4-benzoxazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(3-methoxyphenyl)-3-oxo-1,4-benzoxazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is COc1cccc(N2C(=O)COc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)c1.
What is the InChIKey of N-[2-chloro-5-[4-(3-methoxyphenyl)-3-oxo-1,4-benzoxazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is PLMTWNPHBGZBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3O5S/c1-35-20-4-2-3-19(13-20)31-23-12-16(5-10-24(23)36-15-25(31)32)17-11-22(26(27)29-14-17)30-37(33,34)21-8-6-18(28)7-9-21/h2-14,30H,15H2,1H3.
What are the key properties of N-[2-chloro-5-[4-(3-methoxyphenyl)-3-oxo-1,4-benzoxazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[4-(3-methoxyphenyl)-3-oxo-1,4-benzoxazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 539.97 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(3-methoxyphenyl)-3-oxo-1,4-benzoxazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 148928697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).