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

C21H21ClN4O4S — CID 23122857

IUPAC3-chloro-2-methyl-N-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrimidin-4-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ncncc1OCc1ccc2c(c1)OCCN2C
InChIInChI=1S/C21H21ClN4O4S/c1-14-16(22)4-3-5-20(14)31(27,28)25-21-19(11-23-13-24-21)30-12-15-6-7-17-18(10-15)29-9-8-26(17)2/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,23,24,25)
InChIKeyUBTBNUAYJPNSAT-UHFFFAOYSA-N
MW460.94 g/mol
LogP3.65
Rot. Bonds6

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

3-chloro-2-methyl-N-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 23122857) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrimidin-4-yl]benzenesulfonamide
PubChem CID23122857
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name3-chloro-2-methyl-N-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrimidin-4-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ncncc1OCc1ccc2c(c1)OCCN2C
InChIInChI=1S/C21H21ClN4O4S/c1-14-16(22)4-3-5-20(14)31(27,28)25-21-19(11-23-13-24-21)30-12-15-6-7-17-18(10-15)29-9-8-26(17)2/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,23,24,25)
InChIKeyUBTBNUAYJPNSAT-UHFFFAOYSA-N
XLogP3.65
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.65
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-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrimidin-4-yl]benzenesulfonamide (CID 23122857) is 3-chloro-2-methyl-N-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrimidin-4-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1ncncc1OCc1ccc2c(c1)OCCN2C.
What is the InChIKey of 3-chloro-2-methyl-N-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is UBTBNUAYJPNSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-14-16(22)4-3-5-20(14)31(27,28)25-21-19(11-23-13-24-21)30-12-15-6-7-17-18(10-15)29-9-8-26(17)2/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,23,24,25).
What are the key properties of 3-chloro-2-methyl-N-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrimidin-4-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 460.94 g/mol, XLogP of 3.65, 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-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 23122857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).