1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one

C9H13N5O5S2 — CID 80744776

IUPAC1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one
SMILESNNc1sc(S(=O)(=O)N2CCNC(=O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O5S2/c10-12-9-6(14(16)17)5-8(20-9)21(18,19)13-3-1-7(15)11-2-4-13/h5,12H,1-4,10H2,(H,11,15)
InChIKeyALWYFFDCXYWLKE-UHFFFAOYSA-N
MW335.37 g/mol
LogP-0.55
Rot. Bonds4

About 1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one

1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one (PubChem CID 80744776) has the molecular formula C9H13N5O5S2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one
PubChem CID80744776
Molecular FormulaC9H13N5O5S2
Molecular Weight335.37 g/mol
Exact Mass335.04
IUPAC Name1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one
SMILESNNc1sc(S(=O)(=O)N2CCNC(=O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O5S2/c10-12-9-6(14(16)17)5-8(20-9)21(18,19)13-3-1-7(15)11-2-4-13/h5,12H,1-4,10H2,(H,11,15)
InChIKeyALWYFFDCXYWLKE-UHFFFAOYSA-N
XLogP-0.55
TPSA147.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one
CID 80747006
(5-morpholin-4-ylsulfonyl-3-nitrothiophen-2-yl)hydrazine
CID 80742394
1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709339
1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one
CID 62999028
[5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-nitrothiophen-2-yl]hydrazine
CID 80745555
3-nitro-5-piperidin-1-ylsulfonyl-N-propylthiophen-2-amine
CID 80746136
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine
CID 80747585
1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one
CID 60709201
1-(3-nitro-5-piperidin-1-ylsulfonylthiophen-2-yl)piperidine
CID 18445941
5-hydrazinyl-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80741993
5-hydrazinyl-4-nitro-N-(oxan-4-yl)thiophene-2-sulfonamide
CID 80742192
1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709305

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one (CID 80744776) is 1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one is NNc1sc(S(=O)(=O)N2CCNC(=O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is ALWYFFDCXYWLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O5S2/c10-12-9-6(14(16)17)5-8(20-9)21(18,19)13-3-1-7(15)11-2-4-13/h5,12H,1-4,10H2,(H,11,15).
What are the key properties of 1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one?
1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 335.37 g/mol, XLogP of -0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 80744776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).