N-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide

C16H19N3O4S — CID 53182833

IUPACN-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc3n(c2)CCCNC3=O)c(C)c1
InChIInChI=1S/C16H19N3O4S/c1-11-8-12(23-2)4-5-14(11)18-24(21,22)13-9-15-16(20)17-6-3-7-19(15)10-13/h4-5,8-10,18H,3,6-7H2,1-2H3,(H,17,20)
InChIKeyMYQVJWVROGRKRF-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.74
Rot. Bonds4

About N-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide

N-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide (PubChem CID 53182833) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide.

Molecular Properties

Compound NameN-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
PubChem CID53182833
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc3n(c2)CCCNC3=O)c(C)c1
InChIInChI=1S/C16H19N3O4S/c1-11-8-12(23-2)4-5-14(11)18-24(21,22)13-9-15-16(20)17-6-3-7-19(15)10-13/h4-5,8-10,18H,3,6-7H2,1-2H3,(H,17,20)
InChIKeyMYQVJWVROGRKRF-UHFFFAOYSA-N
XLogP1.74
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182777
N-[(5-methylfuran-2-yl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182801
N-(4-methoxy-2-methylphenyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 62873560
N-(4-methoxy-2-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 22202548
N-(4-methoxy-2-methylphenyl)-1H-pyrazole-5-sulfonamide
CID 102692966
N-(4-methoxy-2-methylphenyl)methanesulfonamide
CID 15851883
2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182954
N-(4-methoxy-2-methylphenyl)-2-methylbenzenesulfonamide
CID 62997670
N-(4-chloro-2-methylphenyl)-4-methoxybenzenesulfonamide
CID 4995778
N-(5-methoxy-2-methylphenyl)-4-methylbenzenesulfonamide
CID 5146130
4-methoxy-N-(5-methoxy-2-methylphenyl)benzenesulfonamide
CID 4564561
N-(4-methoxy-2-methylphenyl)-2-(methylamino)benzenesulfonamide
CID 62871193

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The IUPAC name of N-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide (CID 53182833) is N-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide.
What is the SMILES notation for N-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The canonical SMILES for N-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide is COc1ccc(NS(=O)(=O)c2cc3n(c2)CCCNC3=O)c(C)c1.
What is the InChIKey of N-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The InChIKey is MYQVJWVROGRKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-11-8-12(23-2)4-5-14(11)18-24(21,22)13-9-15-16(20)17-6-3-7-19(15)10-13/h4-5,8-10,18H,3,6-7H2,1-2H3,(H,17,20).
What are the key properties of N-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
N-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide has a molecular weight of 349.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide is sourced from PubChem (CID 53182833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).