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

C17H21N3O3S — CID 53182791

IUPACN-ethyl-N-(3-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
SMILESCCN(c1cccc(C)c1)S(=O)(=O)c1cc2n(c1)CCCNC2=O
InChIInChI=1S/C17H21N3O3S/c1-3-20(14-7-4-6-13(2)10-14)24(22,23)15-11-16-17(21)18-8-5-9-19(16)12-15/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,18,21)
InChIKeyWIBQLOINTLSMKT-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.15
Rot. Bonds4

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

N-ethyl-N-(3-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide (PubChem CID 53182791) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-ethyl-N-(3-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide.

Molecular Properties

Compound NameN-ethyl-N-(3-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
PubChem CID53182791
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-ethyl-N-(3-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
SMILESCCN(c1cccc(C)c1)S(=O)(=O)c1cc2n(c1)CCCNC2=O
InChIInChI=1S/C17H21N3O3S/c1-3-20(14-7-4-6-13(2)10-14)24(22,23)15-11-16-17(21)18-8-5-9-19(16)12-15/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,18,21)
InChIKeyWIBQLOINTLSMKT-UHFFFAOYSA-N
XLogP2.15
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(3-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The IUPAC name of N-ethyl-N-(3-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide (CID 53182791) is N-ethyl-N-(3-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide.
What is the SMILES notation for N-ethyl-N-(3-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The canonical SMILES for N-ethyl-N-(3-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide is CCN(c1cccc(C)c1)S(=O)(=O)c1cc2n(c1)CCCNC2=O.
What is the InChIKey of N-ethyl-N-(3-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The InChIKey is WIBQLOINTLSMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-20(14-7-4-6-13(2)10-14)24(22,23)15-11-16-17(21)18-8-5-9-19(16)12-15/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,18,21).
What are the key properties of N-ethyl-N-(3-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
N-ethyl-N-(3-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide has a molecular weight of 347.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(3-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide is sourced from PubChem (CID 53182791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).