N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide

C16H26N4O4S — CID 9060854

IUPACN,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCC[C@@H](C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC)CC
InChIInChI=1S/C16H26N4O4S/c1-6-12(4)13(5)17-18-15-10-9-14(20(21)22)11-16(15)25(23,24)19(7-2)8-3/h9-12,18H,6-8H2,1-5H3/b17-13-/t12-/m1/s1
InChIKeyIGWJSRMELGSOLW-JJAGWCGDSA-N
MW370.48 g/mol
LogP3.46
Rot. Bonds9

About N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide

N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide (PubChem CID 9060854) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide
PubChem CID9060854
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC NameN,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCC[C@@H](C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC)CC
InChIInChI=1S/C16H26N4O4S/c1-6-12(4)13(5)17-18-15-10-9-14(20(21)22)11-16(15)25(23,24)19(7-2)8-3/h9-12,18H,6-8H2,1-5H3/b17-13-/t12-/m1/s1
InChIKeyIGWJSRMELGSOLW-JJAGWCGDSA-N
XLogP3.46
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
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,N-diethyl-2-[2-(3-methylbutan-2-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide
CID 3265432
N,N-diethyl-2-[2-[1-(furan-2-yl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 5176935
N,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 18285480
2-[2-[1-[4-(difluoromethoxy)phenyl]ethylidene]hydrazinyl]-N,N-diethyl-5-nitrobenzenesulfonamide
CID 3976552
N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 46803816
N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 42991076
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
N,N-diethyl-5-nitro-2-[(2Z)-2-(thiophen-3-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 9060858
N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4054948
N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 4663452
N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62144145
N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3391598

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide (CID 9060854) is N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide is CC[C@@H](C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The InChIKey is IGWJSRMELGSOLW-JJAGWCGDSA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-6-12(4)13(5)17-18-15-10-9-14(20(21)22)11-16(15)25(23,24)19(7-2)8-3/h9-12,18H,6-8H2,1-5H3/b17-13-/t12-/m1/s1.
What are the key properties of N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide has a molecular weight of 370.48 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 9060854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).