N-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide

C14H13BrN4O5S — CID 50890842

IUPACN-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide
SMILESNNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN4O5S/c15-10-3-1-4-11(7-10)18(9-14(20)17-16)25(23,24)13-6-2-5-12(8-13)19(21)22/h1-8H,9,16H2,(H,17,20)
InChIKeyUSOLOQRLTCBGBX-UHFFFAOYSA-N
MW429.25 g/mol
LogP1.54
Rot. Bonds6

About N-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide

N-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide (PubChem CID 50890842) has the molecular formula C14H13BrN4O5S and a molecular weight of 429.25 g/mol. Its IUPAC name is N-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide
PubChem CID50890842
Molecular FormulaC14H13BrN4O5S
Molecular Weight429.25 g/mol
Exact Mass427.98
IUPAC NameN-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide
SMILESNNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN4O5S/c15-10-3-1-4-11(7-10)18(9-14(20)17-16)25(23,24)13-6-2-5-12(8-13)19(21)22/h1-8H,9,16H2,(H,17,20)
InChIKeyUSOLOQRLTCBGBX-UHFFFAOYSA-N
XLogP1.54
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(2-hydrazinyl-2-oxoethyl)-N-(3-methylphenyl)-3-nitrobenzenesulfonamide
CID 50889987
N-(2-hydrazinyl-2-oxoethyl)-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 50889920
2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890813
N-(2-hydrazinyl-2-oxoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 91671587
N-(2,4-difluorophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide
CID 50892945
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 124542642
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100562533
2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 7308169
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-bromophenyl)acetamide
CID 2889303
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide
CID 1106221
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2261978

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide (CID 50890842) is N-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide is NNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide?
The InChIKey is USOLOQRLTCBGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O5S/c15-10-3-1-4-11(7-10)18(9-14(20)17-16)25(23,24)13-6-2-5-12(8-13)19(21)22/h1-8H,9,16H2,(H,17,20).
What are the key properties of N-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide?
N-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide has a molecular weight of 429.25 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 50890842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).