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

C15H17N3O4S — CID 53182777

IUPACN-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc3n(c2)CCCNC3=O)cc1
InChIInChI=1S/C15H17N3O4S/c1-22-12-5-3-11(4-6-12)17-23(20,21)13-9-14-15(19)16-7-2-8-18(14)10-13/h3-6,9-10,17H,2,7-8H2,1H3,(H,16,19)
InChIKeyDJYCCQZRPXAXEC-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.43
Rot. Bonds4

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

N-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide (PubChem CID 53182777) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
PubChem CID53182777
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC NameN-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc3n(c2)CCCNC3=O)cc1
InChIInChI=1S/C15H17N3O4S/c1-22-12-5-3-11(4-6-12)17-23(20,21)13-9-14-15(19)16-7-2-8-18(14)10-13/h3-6,9-10,17H,2,7-8H2,1H3,(H,16,19)
InChIKeyDJYCCQZRPXAXEC-UHFFFAOYSA-N
XLogP1.43
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182833
N-[(5-methylfuran-2-yl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182801
2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182925
2-ethyl-N-(4-methylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179650
N-(3,5-dimethoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179717
N-(4-chlorophenyl)-2-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179626
N-(4-methoxyphenyl)-2-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-sulfonamide
CID 53175950
N-(4-fluorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179720
N-(4-methoxyphenyl)-1-propan-2-ylpyrazole-4-sulfonamide
CID 71688314
N-(3,4-dimethylphenyl)-2-ethyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179662
4-methoxy-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-disulfonamide
CID 3106646
N-(1,3-dioxoisoindol-5-yl)-4-methoxybenzenesulfonamide
CID 1244571

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide (CID 53182777) is N-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide is COc1ccc(NS(=O)(=O)c2cc3n(c2)CCCNC3=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The InChIKey is DJYCCQZRPXAXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-22-12-5-3-11(4-6-12)17-23(20,21)13-9-14-15(19)16-7-2-8-18(14)10-13/h3-6,9-10,17H,2,7-8H2,1H3,(H,16,19).
What are the key properties of N-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
N-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide has a molecular weight of 335.39 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide is sourced from PubChem (CID 53182777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).