2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene

C18H15NO4S2 — CID 101485140

IUPAC2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene
SMILESCc1cc(-c2ccc([N+](=O)[O-])cc2)sc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H15NO4S2/c1-13-11-17(14-7-9-15(10-8-14)19(20)21)24-18(13)12-25(22,23)16-5-3-2-4-6-16/h2-11H,12H2,1H3
InChIKeyDEXLTTWHGPSUHV-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.61
Rot. Bonds5

About 2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene

2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene (PubChem CID 101485140) has the molecular formula C18H15NO4S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene
PubChem CID101485140
Molecular FormulaC18H15NO4S2
Molecular Weight373.46 g/mol
Exact Mass373.04
IUPAC Name2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene
SMILESCc1cc(-c2ccc([N+](=O)[O-])cc2)sc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H15NO4S2/c1-13-11-17(14-7-9-15(10-8-14)19(20)21)24-18(13)12-25(22,23)16-5-3-2-4-6-16/h2-11H,12H2,1H3
InChIKeyDEXLTTWHGPSUHV-UHFFFAOYSA-N
XLogP4.61
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene
CID 13256966
1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene
CID 13256956
1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene
CID 162171158
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
CID 174911853
5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63377751
1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene
CID 86200243
ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate
CID 130409188
ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate
CID 900070
5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid
CID 62267622
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene?
The IUPAC name of 2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene (CID 101485140) is 2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene?
The canonical SMILES for 2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene is Cc1cc(-c2ccc([N+](=O)[O-])cc2)sc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene?
The InChIKey is DEXLTTWHGPSUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S2/c1-13-11-17(14-7-9-15(10-8-14)19(20)21)24-18(13)12-25(22,23)16-5-3-2-4-6-16/h2-11H,12H2,1H3.
What are the key properties of 2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene?
2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene has a molecular weight of 373.46 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene is sourced from PubChem (CID 101485140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).