3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-1,6-naphthyridin-3-yl]benzenesulfonamide

C25H23ClN4O4S — CID 23122435

IUPAC3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-1,6-naphthyridin-3-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cc2cnccc2nc1OCc1ccc2c(c1)OCCN2C
InChIInChI=1S/C25H23ClN4O4S/c1-16-19(26)4-3-5-24(16)35(31,32)29-21-13-18-14-27-9-8-20(18)28-25(21)34-15-17-6-7-22-23(12-17)33-11-10-30(22)2/h3-9,12-14,29H,10-11,15H2,1-2H3
InChIKeyCUNXIIGXEKOUAA-UHFFFAOYSA-N
MW511.00 g/mol
LogP4.80
Rot. Bonds6

About 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-1,6-naphthyridin-3-yl]benzenesulfonamide

3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-1,6-naphthyridin-3-yl]benzenesulfonamide (PubChem CID 23122435) has the molecular formula C25H23ClN4O4S and a molecular weight of 511.00 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-1,6-naphthyridin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-1,6-naphthyridin-3-yl]benzenesulfonamide
PubChem CID23122435
Molecular FormulaC25H23ClN4O4S
Molecular Weight511.00 g/mol
Exact Mass510.11
IUPAC Name3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-1,6-naphthyridin-3-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cc2cnccc2nc1OCc1ccc2c(c1)OCCN2C
InChIInChI=1S/C25H23ClN4O4S/c1-16-19(26)4-3-5-24(16)35(31,32)29-21-13-18-14-27-9-8-20(18)28-25(21)34-15-17-6-7-22-23(12-17)33-11-10-30(22)2/h3-9,12-14,29H,10-11,15H2,1-2H3
InChIKeyCUNXIIGXEKOUAA-UHFFFAOYSA-N
XLogP4.80
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-1,6-naphthyridin-3-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-1,6-naphthyridin-3-yl]benzenesulfonamide (CID 23122435) is 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-1,6-naphthyridin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-1,6-naphthyridin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-1,6-naphthyridin-3-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1cc2cnccc2nc1OCc1ccc2c(c1)OCCN2C.
What is the InChIKey of 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-1,6-naphthyridin-3-yl]benzenesulfonamide?
The InChIKey is CUNXIIGXEKOUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S/c1-16-19(26)4-3-5-24(16)35(31,32)29-21-13-18-14-27-9-8-20(18)28-25(21)34-15-17-6-7-22-23(12-17)33-11-10-30(22)2/h3-9,12-14,29H,10-11,15H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-1,6-naphthyridin-3-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-1,6-naphthyridin-3-yl]benzenesulfonamide has a molecular weight of 511.00 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]-1,6-naphthyridin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23122435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).