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

C14H13ClFN3O3S — CID 53182802

IUPACN-(2-chloro-4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
SMILESO=C1NCCCn2cc(S(=O)(=O)Nc3ccc(F)cc3Cl)cc21
InChIInChI=1S/C14H13ClFN3O3S/c15-11-6-9(16)2-3-12(11)18-23(21,22)10-7-13-14(20)17-4-1-5-19(13)8-10/h2-3,6-8,18H,1,4-5H2,(H,17,20)
InChIKeyUWNZKDHBZVSCIR-UHFFFAOYSA-N
MW357.79 g/mol
LogP2.21
Rot. Bonds3

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

N-(2-chloro-4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide (PubChem CID 53182802) has the molecular formula C14H13ClFN3O3S and a molecular weight of 357.79 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
PubChem CID53182802
Molecular FormulaC14H13ClFN3O3S
Molecular Weight357.79 g/mol
Exact Mass357.04
IUPAC NameN-(2-chloro-4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
SMILESO=C1NCCCn2cc(S(=O)(=O)Nc3ccc(F)cc3Cl)cc21
InChIInChI=1S/C14H13ClFN3O3S/c15-11-6-9(16)2-3-12(11)18-23(21,22)10-7-13-14(20)17-4-1-5-19(13)8-10/h2-3,6-8,18H,1,4-5H2,(H,17,20)
InChIKeyUWNZKDHBZVSCIR-UHFFFAOYSA-N
XLogP2.21
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182777
N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 29080528
3,4-dichloro-N-(2-chloro-4-fluorophenyl)benzenesulfonamide
CID 26969900
N-[(5-methylfuran-2-yl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182801
N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179636
2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182925
5-(aminomethyl)-N-(2-chloro-4-fluorophenyl)-1-ethylpyrrole-3-sulfonamide
CID 106028967
N-(2-chloro-4-nitrophenyl)-4-fluorobenzenesulfonamide
CID 60631764
2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182954
3-chloro-N-(4-fluoro-2-methylphenyl)-4-methylbenzenesulfonamide
CID 5003390
N-(2-chloro-4-fluorophenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713207

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide (CID 53182802) is N-(2-chloro-4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide is O=C1NCCCn2cc(S(=O)(=O)Nc3ccc(F)cc3Cl)cc21.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The InChIKey is UWNZKDHBZVSCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O3S/c15-11-6-9(16)2-3-12(11)18-23(21,22)10-7-13-14(20)17-4-1-5-19(13)8-10/h2-3,6-8,18H,1,4-5H2,(H,17,20).
What are the key properties of N-(2-chloro-4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
N-(2-chloro-4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide has a molecular weight of 357.79 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide is sourced from PubChem (CID 53182802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).