N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide

C11H14N4O4S2 — CID 4775536

IUPACN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide
SMILESCc1nn(CCNS(=O)(=O)c2cccs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4S2/c1-8-11(15(16)17)9(2)14(13-8)6-5-12-21(18,19)10-4-3-7-20-10/h3-4,7,12H,5-6H2,1-2H3
InChIKeyINLBWDATOLRUOX-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.45
Rot. Bonds6

About N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide

N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide (PubChem CID 4775536) has the molecular formula C11H14N4O4S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide
PubChem CID4775536
Molecular FormulaC11H14N4O4S2
Molecular Weight330.39 g/mol
Exact Mass330.05
IUPAC NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide
SMILESCc1nn(CCNS(=O)(=O)c2cccs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4S2/c1-8-11(15(16)17)9(2)14(13-8)6-5-12-21(18,19)10-4-3-7-20-10/h3-4,7,12H,5-6H2,1-2H3
InChIKeyINLBWDATOLRUOX-UHFFFAOYSA-N
XLogP1.45
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]thiophene-2-sulfonamide
CID 133397523
N-[2-(6-oxopyridazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 42226747
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]thiophene-2-sulfonamide
CID 22207435
5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18201628
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide
CID 17422367
2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281951
N-[2-(methylamino)ethyl]thiophene-2-sulfonamide
CID 62658549
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 31838096
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
4-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-2-methyl-1,3-thiazole
CID 75437926
N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 110666587
1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine
CID 66012775

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide (CID 4775536) is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide is Cc1nn(CCNS(=O)(=O)c2cccs2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide?
The InChIKey is INLBWDATOLRUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S2/c1-8-11(15(16)17)9(2)14(13-8)6-5-12-21(18,19)10-4-3-7-20-10/h3-4,7,12H,5-6H2,1-2H3.
What are the key properties of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide?
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide has a molecular weight of 330.39 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 4775536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).