4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide

C8H10N4O5S2 — CID 5092729

IUPAC4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide
SMILESNNC(=O)CSc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O5S2/c9-11-8(13)4-18-7-2-1-5(19(10,16)17)3-6(7)12(14)15/h1-3H,4,9H2,(H,11,13)(H2,10,16,17)
InChIKeyDOFHDAIQWAPAFX-UHFFFAOYSA-N
MW306.33 g/mol
LogP-0.68
Rot. Bonds5

About 4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide

4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide (PubChem CID 5092729) has the molecular formula C8H10N4O5S2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide
PubChem CID5092729
Molecular FormulaC8H10N4O5S2
Molecular Weight306.33 g/mol
Exact Mass306.01
IUPAC Name4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide
SMILESNNC(=O)CSc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O5S2/c9-11-8(13)4-18-7-2-1-5(19(10,16)17)3-6(7)12(14)15/h1-3H,4,9H2,(H,11,13)(H2,10,16,17)
InChIKeyDOFHDAIQWAPAFX-UHFFFAOYSA-N
XLogP-0.68
TPSA158.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'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

2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 18161686
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 30474620
4-(4-hydroxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 61030717
2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
CID 43235168
3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide
CID 133411072
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
2-(4-nitrophenyl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 4593253
N-(1-adamantylmethyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylacetamide
CID 4841846
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate
CID 46371372

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide (CID 5092729) is 4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide is NNC(=O)CSc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide?
The InChIKey is DOFHDAIQWAPAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O5S2/c9-11-8(13)4-18-7-2-1-5(19(10,16)17)3-6(7)12(14)15/h1-3H,4,9H2,(H,11,13)(H2,10,16,17).
What are the key properties of 4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide?
4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide has a molecular weight of 306.33 g/mol, XLogP of -0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 5092729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).