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

C26H24ClN3O4S — CID 57493692

IUPAC3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]quinolin-3-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cc2ccccc2nc1OCc1ccc2c(c1)N(C)CCO2
InChIInChI=1S/C26H24ClN3O4S/c1-17-20(27)7-5-9-25(17)35(31,32)29-22-15-19-6-3-4-8-21(19)28-26(22)34-16-18-10-11-24-23(14-18)30(2)12-13-33-24/h3-11,14-15,29H,12-13,16H2,1-2H3
InChIKeyMRBARHBEUCQYID-UHFFFAOYSA-N
MW510.02 g/mol
LogP5.41
Rot. Bonds6

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

3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]quinolin-3-yl]benzenesulfonamide (PubChem CID 57493692) has the molecular formula C26H24ClN3O4S and a molecular weight of 510.02 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]quinolin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]quinolin-3-yl]benzenesulfonamide
PubChem CID57493692
Molecular FormulaC26H24ClN3O4S
Molecular Weight510.02 g/mol
Exact Mass509.12
IUPAC Name3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]quinolin-3-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cc2ccccc2nc1OCc1ccc2c(c1)N(C)CCO2
InChIInChI=1S/C26H24ClN3O4S/c1-17-20(27)7-5-9-25(17)35(31,32)29-22-15-19-6-3-4-8-21(19)28-26(22)34-16-18-10-11-24-23(14-18)30(2)12-13-33-24/h3-11,14-15,29H,12-13,16H2,1-2H3
InChIKeyMRBARHBEUCQYID-UHFFFAOYSA-N
XLogP5.41
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.02
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-6-yl)methoxy]quinolin-3-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]quinolin-3-yl]benzenesulfonamide (CID 57493692) is 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]quinolin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]quinolin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]quinolin-3-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1cc2ccccc2nc1OCc1ccc2c(c1)N(C)CCO2.
What is the InChIKey of 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]quinolin-3-yl]benzenesulfonamide?
The InChIKey is MRBARHBEUCQYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4S/c1-17-20(27)7-5-9-25(17)35(31,32)29-22-15-19-6-3-4-8-21(19)28-26(22)34-16-18-10-11-24-23(14-18)30(2)12-13-33-24/h3-11,14-15,29H,12-13,16H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]quinolin-3-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]quinolin-3-yl]benzenesulfonamide has a molecular weight of 510.02 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 3-chloro-2-methyl-N-[2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methoxy]quinolin-3-yl]benzenesulfonamide is sourced from PubChem (CID 57493692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).