N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide

C6H8N2O4S2 — CID 67290600

IUPACN-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C6H8N2O4S2/c1-14(11,12)7-3-5-2-6(8(9)10)13-4-5/h2,4,7H,3H2,1H3
InChIKeyPSOAJDLSNDJCEL-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.71
Rot. Bonds4

About N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide

N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide (PubChem CID 67290600) has the molecular formula C6H8N2O4S2 and a molecular weight of 236.27 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide
PubChem CID67290600
Molecular FormulaC6H8N2O4S2
Molecular Weight236.27 g/mol
Exact Mass235.99
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C6H8N2O4S2/c1-14(11,12)7-3-5-2-6(8(9)10)13-4-5/h2,4,7H,3H2,1H3
InChIKeyPSOAJDLSNDJCEL-UHFFFAOYSA-N
XLogP0.71
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
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

N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide
CID 60812074
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811018
4-methylsulfonyl-2-nitrothiophene
CID 5325931
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
(5-nitrothiophen-3-yl)methanesulfonamide
CID 62083503
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol
CID 79811416
N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride
CID 115680468
N-[(5-nitrothiophen-3-yl)methyl]pentan-2-amine
CID 60810715
(5-nitrothiophen-3-yl)methanamine
CID 60749253
2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811013

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide (CID 67290600) is N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide is CS(=O)(=O)NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide?
The InChIKey is PSOAJDLSNDJCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4S2/c1-14(11,12)7-3-5-2-6(8(9)10)13-4-5/h2,4,7H,3H2,1H3.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide?
N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide has a molecular weight of 236.27 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide is sourced from PubChem (CID 67290600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).