N-[3-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide

C18H21N3O5S2 — CID 91669150

IUPACN-[3-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide
SMILESCC1(C)CCN(S(=O)(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])s3)c2)CC1
InChIInChI=1S/C18H21N3O5S2/c1-18(2)8-10-20(11-9-18)28(25,26)14-5-3-4-13(12-14)19-17(22)15-6-7-16(27-15)21(23)24/h3-7,12H,8-11H2,1-2H3,(H,19,22)
InChIKeyNBUGFUOLOGPRHF-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.72
Rot. Bonds5

About N-[3-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide

N-[3-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide (PubChem CID 91669150) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[3-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide
PubChem CID91669150
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC NameN-[3-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide
SMILESCC1(C)CCN(S(=O)(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])s3)c2)CC1
InChIInChI=1S/C18H21N3O5S2/c1-18(2)8-10-20(11-9-18)28(25,26)14-5-3-4-13(12-14)19-17(22)15-6-7-16(27-15)21(23)24/h3-7,12H,8-11H2,1-2H3,(H,19,22)
InChIKeyNBUGFUOLOGPRHF-UHFFFAOYSA-N
XLogP3.72
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[3-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide (CID 91669150) is N-[3-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[3-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide is CC1(C)CCN(S(=O)(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])s3)c2)CC1.
What is the InChIKey of N-[3-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is NBUGFUOLOGPRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-18(2)8-10-20(11-9-18)28(25,26)14-5-3-4-13(12-14)19-17(22)15-6-7-16(27-15)21(23)24/h3-7,12H,8-11H2,1-2H3,(H,19,22).
What are the key properties of N-[3-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide?
N-[3-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,4-dimethylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 91669150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).