3-chloro-2-methyl-N-[6-methyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]benzenesulfonamide

C26H29ClN4O4S — CID 23122603

IUPAC3-chloro-2-methyl-N-[6-methyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cc2c(nc1OCc1ccc3c(c1)N(C)CCO3)CCN(C)C2
InChIInChI=1S/C26H29ClN4O4S/c1-17-20(27)5-4-6-25(17)36(32,33)29-22-14-19-15-30(2)10-9-21(19)28-26(22)35-16-18-7-8-24-23(13-18)31(3)11-12-34-24/h4-8,13-14,29H,9-12,15-16H2,1-3H3
InChIKeyHUNSJWLJDAXGLC-UHFFFAOYSA-N
MW529.06 g/mol
LogP4.24
Rot. Bonds6

About 3-chloro-2-methyl-N-[6-methyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]benzenesulfonamide

3-chloro-2-methyl-N-[6-methyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]benzenesulfonamide (PubChem CID 23122603) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[6-methyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[6-methyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]benzenesulfonamide
PubChem CID23122603
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC Name3-chloro-2-methyl-N-[6-methyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cc2c(nc1OCc1ccc3c(c1)N(C)CCO3)CCN(C)C2
InChIInChI=1S/C26H29ClN4O4S/c1-17-20(27)5-4-6-25(17)36(32,33)29-22-14-19-15-30(2)10-9-21(19)28-26(22)35-16-18-7-8-24-23(13-18)31(3)11-12-34-24/h4-8,13-14,29H,9-12,15-16H2,1-3H3
InChIKeyHUNSJWLJDAXGLC-UHFFFAOYSA-N
XLogP4.24
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 54.24
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-[6-methyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[6-methyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]benzenesulfonamide (CID 23122603) is 3-chloro-2-methyl-N-[6-methyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[6-methyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[6-methyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1cc2c(nc1OCc1ccc3c(c1)N(C)CCO3)CCN(C)C2.
What is the InChIKey of 3-chloro-2-methyl-N-[6-methyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]benzenesulfonamide?
The InChIKey is HUNSJWLJDAXGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-17-20(27)5-4-6-25(17)36(32,33)29-22-14-19-15-30(2)10-9-21(19)28-26(22)35-16-18-7-8-24-23(13-18)31(3)11-12-34-24/h4-8,13-14,29H,9-12,15-16H2,1-3H3.
What are the key properties of 3-chloro-2-methyl-N-[6-methyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[6-methyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]benzenesulfonamide has a molecular weight of 529.06 g/mol, XLogP of 4.24, 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-[6-methyl-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23122603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).