N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide

C17H18N4O4S2 — CID 122264826

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide
SMILESCc1cc(C)n(C(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cccs2)n1
InChIInChI=1S/C17H18N4O4S2/c1-12-10-13(2)20(19-12)15(16-7-5-9-26-16)11-18-27(24,25)17-8-4-3-6-14(17)21(22)23/h3-10,15,18H,11H2,1-2H3
InChIKeyNOVIRJZTIVTMPJ-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.04
Rot. Bonds7

About N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide

N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide (PubChem CID 122264826) has the molecular formula C17H18N4O4S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide
PubChem CID122264826
Molecular FormulaC17H18N4O4S2
Molecular Weight406.49 g/mol
Exact Mass406.08
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide
SMILESCc1cc(C)n(C(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cccs2)n1
InChIInChI=1S/C17H18N4O4S2/c1-12-10-13(2)20(19-12)15(16-7-5-9-26-16)11-18-27(24,25)17-8-4-3-6-14(17)21(22)23/h3-10,15,18H,11H2,1-2H3
InChIKeyNOVIRJZTIVTMPJ-UHFFFAOYSA-N
XLogP3.04
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.04
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-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]benzenesulfonamide
CID 122264781
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3,4-dimethylbenzenesulfonamide
CID 122264793
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-methoxybenzenesulfonamide
CID 122264801
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-nitrophenyl)acetamide
CID 122264666
1-(1,2-benzoxazol-3-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide
CID 122264891
2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 122161397
2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
CID 122264706
(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 122264693
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylurea
CID 122264987
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N'-phenyloxamide
CID 122264911
2,5-dichloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 122264689

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide (CID 122264826) is N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide is Cc1cc(C)n(C(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cccs2)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide?
The InChIKey is NOVIRJZTIVTMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S2/c1-12-10-13(2)20(19-12)15(16-7-5-9-26-16)11-18-27(24,25)17-8-4-3-6-14(17)21(22)23/h3-10,15,18H,11H2,1-2H3.
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide has a molecular weight of 406.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 122264826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).