4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide

C18H25N5O4S — CID 135576998

IUPAC4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2c(C)c[nH]c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N5O4S/c1-6-22(7-2)28(26,27)15-8-9-16(17(10-15)23(24)25)21-20-14(5)18-12(3)11-19-13(18)4/h8-11,19,21H,6-7H2,1-5H3/b20-14+
InChIKeySIUUMZLRYTXIDT-XSFVSMFZSA-N
MW407.50 g/mol
LogP3.41
Rot. Bonds8

About 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 135576998) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID135576998
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC Name4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2c(C)c[nH]c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N5O4S/c1-6-22(7-2)28(26,27)15-8-9-16(17(10-15)23(24)25)21-20-14(5)18-12(3)11-19-13(18)4/h8-11,19,21H,6-7H2,1-5H3/b20-14+
InChIKeySIUUMZLRYTXIDT-XSFVSMFZSA-N
XLogP3.41
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.41
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

4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 6088482
N,N-diethyl-4-[2-[1-(4-hydroxyphenyl)propylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3634544
4-[2-[1-(2,5-dimethoxyphenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 5037866
N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6141921
N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4059876
N,N-diethyl-4-(2-fluoren-9-ylidenehydrazinyl)-3-nitrobenzenesulfonamide
CID 5215796
4-[[[4-(diethylsulfamoyl)-2-nitrophenyl]hydrazinylidene]methyl]benzoic acid
CID 4223142
4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3701494
ethyl 3-amino-3-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 4174969
N,N-diethyl-3-nitro-4-[2-[(4-phenylphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 5238096
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135599024
N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6160791

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 135576998) is 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2c(C)c[nH]c2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is SIUUMZLRYTXIDT-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-6-22(7-2)28(26,27)15-8-9-16(17(10-15)23(24)25)21-20-14(5)18-12(3)11-19-13(18)4/h8-11,19,21H,6-7H2,1-5H3/b20-14+.
What are the key properties of 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 407.50 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135576998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).