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

C22H21ClN4O5S — CID 95085376

IUPAC6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-7-sulfonamide
SMILESCc1nc(CN2C(=O)COc3cc(S(=O)(=O)N[C@H]4CCCc5ccccc54)c(Cl)cc32)no1
InChIInChI=1S/C22H21ClN4O5S/c1-13-24-21(25-32-13)11-27-18-9-16(23)20(10-19(18)31-12-22(27)28)33(29,30)26-17-8-4-6-14-5-2-3-7-15(14)17/h2-3,5,7,9-10,17,26H,4,6,8,11-12H2,1H3/t17-/m0/s1
InChIKeyWMFUHBOIMNGJLO-KRWDZBQOSA-N
MW488.95 g/mol
LogP3.31
Rot. Bonds5

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

6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-7-sulfonamide (PubChem CID 95085376) has the molecular formula C22H21ClN4O5S and a molecular weight of 488.95 g/mol. Its IUPAC name is 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-7-sulfonamide
PubChem CID95085376
Molecular FormulaC22H21ClN4O5S
Molecular Weight488.95 g/mol
Exact Mass488.09
IUPAC Name6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-7-sulfonamide
SMILESCc1nc(CN2C(=O)COc3cc(S(=O)(=O)N[C@H]4CCCc5ccccc54)c(Cl)cc32)no1
InChIInChI=1S/C22H21ClN4O5S/c1-13-24-21(25-32-13)11-27-18-9-16(23)20(10-19(18)31-12-22(27)28)33(29,30)26-17-8-4-6-14-5-2-3-7-15(14)17/h2-3,5,7,9-10,17,26H,4,6,8,11-12H2,1H3/t17-/m0/s1
InChIKeyWMFUHBOIMNGJLO-KRWDZBQOSA-N
XLogP3.31
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-7-sulfonamide with MolForge

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Related Compounds

4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide
CID 94091203
6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106450
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
N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106551
6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide
CID 53106516
6-chloro-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4H-1,4-benzoxazine-7-sulfonamide
CID 22582458
5-chloro-3-methyl-2-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzoxazole-6-sulfonamide
CID 28935901
N-[(4-methoxyphenyl)methyl]-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106561
N-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106494
N-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824775
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
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-7-sulfonamide (CID 95085376) is 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-7-sulfonamide is Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)N[C@H]4CCCc5ccccc54)c(Cl)cc32)no1.
What is the InChIKey of 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-7-sulfonamide?
The InChIKey is WMFUHBOIMNGJLO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21ClN4O5S/c1-13-24-21(25-32-13)11-27-18-9-16(23)20(10-19(18)31-12-22(27)28)33(29,30)26-17-8-4-6-14-5-2-3-7-15(14)17/h2-3,5,7,9-10,17,26H,4,6,8,11-12H2,1H3/t17-/m0/s1.
What are the key properties of 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-7-sulfonamide?
6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-7-sulfonamide has a molecular weight of 488.95 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 95085376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).