2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide

C16H17ClN4O4S — CID 3893128

IUPAC2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide
SMILESCCC(C)=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H17ClN4O4S/c1-3-11(2)18-19-15-9-8-12(21(22)23)10-16(15)26(24,25)20-14-7-5-4-6-13(14)17/h4-10,19-20H,3H2,1-2H3
InChIKeyAVDINEVWZALVEB-UHFFFAOYSA-N
MW396.86 g/mol
LogP4.25
Rot. Bonds7

About 2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide

2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide (PubChem CID 3893128) has the molecular formula C16H17ClN4O4S and a molecular weight of 396.86 g/mol. Its IUPAC name is 2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide
PubChem CID3893128
Molecular FormulaC16H17ClN4O4S
Molecular Weight396.86 g/mol
Exact Mass396.07
IUPAC Name2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide
SMILESCCC(C)=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H17ClN4O4S/c1-3-11(2)18-19-15-9-8-12(21(22)23)10-16(15)26(24,25)20-14-7-5-4-6-13(14)17/h4-10,19-20H,3H2,1-2H3
InChIKeyAVDINEVWZALVEB-UHFFFAOYSA-N
XLogP4.25
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-chlorophenyl)-5-nitro-2-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzenesulfonamide
CID 6080364
N-(2-chlorophenyl)-5-nitro-2-[(2Z)-2-[phenyl(pyridin-4-yl)methylidene]hydrazinyl]benzenesulfonamide
CID 6082022
N-(2-chlorophenyl)-5-nitro-2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4653257
N-(2-chlorophenyl)-2-[2-(4-methylcyclohexylidene)hydrazinyl]-5-nitrobenzenesulfonamide
CID 18271748
N-(2-chlorophenyl)-2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 4029430
2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide
CID 6082903
N-(2-chlorophenyl)-5-nitro-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 6088824
N-(2-chlorophenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 4039876
N-(2-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 4994972
N-(2-chlorophenyl)-5-nitro-2-(propan-2-yldiazenyl)benzenesulfonamide
CID 123361601
2-[(2Z)-2-[1-[4-(difluoromethoxy)phenyl]propylidene]hydrazinyl]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 6517103
N-(4-chlorophenyl)-5-nitro-2-[2-(1-pyridin-2-ylethylidene)hydrazinyl]benzenesulfonamide
CID 4050583

Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide (CID 3893128) is 2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide is CCC(C)=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl.
What is the InChIKey of 2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide?
The InChIKey is AVDINEVWZALVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4S/c1-3-11(2)18-19-15-9-8-12(21(22)23)10-16(15)26(24,25)20-14-7-5-4-6-13(14)17/h4-10,19-20H,3H2,1-2H3.
What are the key properties of 2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide?
2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide has a molecular weight of 396.86 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 3893128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).