N-[3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzenesulfonamide

C21H16ClN3O4S — CID 22580517

IUPACN-[3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzenesulfonamide
SMILESO=c1cc(COc2cccc(NS(=O)(=O)c3ccccc3)c2)nc2ccc(Cl)cn12
InChIInChI=1S/C21H16ClN3O4S/c22-15-9-10-20-23-17(12-21(26)25(20)13-15)14-29-18-6-4-5-16(11-18)24-30(27,28)19-7-2-1-3-8-19/h1-13,24H,14H2
InChIKeyBIXIAQWTLYRLEP-UHFFFAOYSA-N
MW441.90 g/mol
LogP3.73
Rot. Bonds6

About N-[3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzenesulfonamide

N-[3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzenesulfonamide (PubChem CID 22580517) has the molecular formula C21H16ClN3O4S and a molecular weight of 441.90 g/mol. Its IUPAC name is N-[3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzenesulfonamide
PubChem CID22580517
Molecular FormulaC21H16ClN3O4S
Molecular Weight441.90 g/mol
Exact Mass441.06
IUPAC NameN-[3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzenesulfonamide
SMILESO=c1cc(COc2cccc(NS(=O)(=O)c3ccccc3)c2)nc2ccc(Cl)cn12
InChIInChI=1S/C21H16ClN3O4S/c22-15-9-10-20-23-17(12-21(26)25(20)13-15)14-29-18-6-4-5-16(11-18)24-30(27,28)19-7-2-1-3-8-19/h1-13,24H,14H2
InChIKeyBIXIAQWTLYRLEP-UHFFFAOYSA-N
XLogP3.73
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzenesulfonamide (CID 22580517) is N-[3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzenesulfonamide is O=c1cc(COc2cccc(NS(=O)(=O)c3ccccc3)c2)nc2ccc(Cl)cn12.
What is the InChIKey of N-[3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzenesulfonamide?
The InChIKey is BIXIAQWTLYRLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4S/c22-15-9-10-20-23-17(12-21(26)25(20)13-15)14-29-18-6-4-5-16(11-18)24-30(27,28)19-7-2-1-3-8-19/h1-13,24H,14H2.
What are the key properties of N-[3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzenesulfonamide?
N-[3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzenesulfonamide has a molecular weight of 441.90 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 22580517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).