(4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate

C20H20N2O7S3 — CID 24511302

IUPAC(4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2-c2cccs2)cc1
InChIInChI=1S/C20H20N2O7S3/c1-3-21(4-2)31(25,26)16-8-10-17(11-9-16)32(27,28)29-19-12-7-15(22(23)24)14-18(19)20-6-5-13-30-20/h5-14H,3-4H2,1-2H3
InChIKeyZSIAFYSMWTZSNR-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.12
Rot. Bonds9

About (4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate

(4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate (PubChem CID 24511302) has the molecular formula C20H20N2O7S3 and a molecular weight of 496.59 g/mol. Its IUPAC name is (4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate.

Molecular Properties

Compound Name(4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate
PubChem CID24511302
Molecular FormulaC20H20N2O7S3
Molecular Weight496.59 g/mol
Exact Mass496.04
IUPAC Name(4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2-c2cccs2)cc1
InChIInChI=1S/C20H20N2O7S3/c1-3-21(4-2)31(25,26)16-8-10-17(11-9-16)32(27,28)29-19-12-7-15(22(23)24)14-18(19)20-6-5-13-30-20/h5-14H,3-4H2,1-2H3
InChIKeyZSIAFYSMWTZSNR-UHFFFAOYSA-N
XLogP4.12
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate
CID 24511305
(4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate
CID 24511310
(4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate
CID 24622192
(4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 35316948
N-ethyl-2-methoxy-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 39633177
3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile
CID 9476157
2-(2-methyl-5-nitrophenyl)thiophene
CID 57000344
1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol
CID 109415614
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
(2,4-dinitrophenyl) thiophene-2-sulfonate
CID 13159815
N-(2-methoxyethyl)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 31771604
N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 9113790

Frequently Asked Questions

What is the IUPAC name of (4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate?
The IUPAC name of (4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate (CID 24511302) is (4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate.
What is the SMILES notation for (4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate?
The canonical SMILES for (4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2-c2cccs2)cc1.
What is the InChIKey of (4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate?
The InChIKey is ZSIAFYSMWTZSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S3/c1-3-21(4-2)31(25,26)16-8-10-17(11-9-16)32(27,28)29-19-12-7-15(22(23)24)14-18(19)20-6-5-13-30-20/h5-14H,3-4H2,1-2H3.
What are the key properties of (4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate?
(4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate has a molecular weight of 496.59 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate is sourced from PubChem (CID 24511302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).