N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide

C22H21ClN4O5S — CID 53106717

IUPACN-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc3c(cc2C)N(Cc2noc(C4CC4)n2)C(=O)CO3)c(Cl)c1
InChIInChI=1S/C22H21ClN4O5S/c1-12-3-6-16(15(23)7-12)26-33(29,30)19-9-18-17(8-13(19)2)27(21(28)11-31-18)10-20-24-22(32-25-20)14-4-5-14/h3,6-9,14,26H,4-5,10-11H2,1-2H3
InChIKeyJVXZWWYROIVUOD-UHFFFAOYSA-N
MW488.95 g/mol
LogP3.94
Rot. Bonds6

About N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide

N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide (PubChem CID 53106717) has the molecular formula C22H21ClN4O5S and a molecular weight of 488.95 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
PubChem CID53106717
Molecular FormulaC22H21ClN4O5S
Molecular Weight488.95 g/mol
Exact Mass488.09
IUPAC NameN-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc3c(cc2C)N(Cc2noc(C4CC4)n2)C(=O)CO3)c(Cl)c1
InChIInChI=1S/C22H21ClN4O5S/c1-12-3-6-16(15(23)7-12)26-33(29,30)19-9-18-17(8-13(19)2)27(21(28)11-31-18)10-20-24-22(32-25-20)14-4-5-14/h3,6-9,14,26H,4-5,10-11H2,1-2H3
InChIKeyJVXZWWYROIVUOD-UHFFFAOYSA-N
XLogP3.94
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,4-dimethylphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106775
4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(4-propan-2-ylphenyl)-1,4-benzoxazine-7-sulfonamide
CID 53106732
4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106758
4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide
CID 53199212
N-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106755
N-(4-chloro-2-fluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106660
N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide
CID 53106721
6-chloro-N-(4-fluoro-2-methylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106446
6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106450
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106673
6-chloro-N-(2,3-dimethylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106396
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824669

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide (CID 53106717) is N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide is Cc1ccc(NS(=O)(=O)c2cc3c(cc2C)N(Cc2noc(C4CC4)n2)C(=O)CO3)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
The InChIKey is JVXZWWYROIVUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O5S/c1-12-3-6-16(15(23)7-12)26-33(29,30)19-9-18-17(8-13(19)2)27(21(28)11-31-18)10-20-24-22(32-25-20)14-4-5-14/h3,6-9,14,26H,4-5,10-11H2,1-2H3.
What are the key properties of N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide has a molecular weight of 488.95 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 53106717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).