N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide

C20H25N3O5S2 — CID 91669151

IUPACN-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide
SMILESCC(C)(C)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)CC1
InChIInChI=1S/C20H25N3O5S2/c1-20(2,3)14-10-12-22(13-11-14)30(27,28)16-6-4-15(5-7-16)21-19(24)17-8-9-18(29-17)23(25)26/h4-9,14H,10-13H2,1-3H3,(H,21,24)
InChIKeyLXXJCYWGAGIGNV-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.36
Rot. Bonds5

About N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide

N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide (PubChem CID 91669151) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide
PubChem CID91669151
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC NameN-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide
SMILESCC(C)(C)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)CC1
InChIInChI=1S/C20H25N3O5S2/c1-20(2,3)14-10-12-22(13-11-14)30(27,28)16-6-4-15(5-7-16)21-19(24)17-8-9-18(29-17)23(25)26/h4-9,14H,10-13H2,1-3H3,(H,21,24)
InChIKeyLXXJCYWGAGIGNV-UHFFFAOYSA-N
XLogP4.36
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.36
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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Related Compounds

N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;N-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;methane
CID 158593313
5-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 4791478
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide
CID 55663619
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
CID 1011635
[4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7535276
2-chloro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrobenzamide
CID 26862516
2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 5181244
N-[4-[4-(methylamino)piperidin-1-yl]sulfonylphenyl]acetamide
CID 60819644
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 23961153
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide
CID 163984808
4-(4-methylpiperidin-1-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 18274530

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide (CID 91669151) is N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide is CC(C)(C)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)CC1.
What is the InChIKey of N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is LXXJCYWGAGIGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-20(2,3)14-10-12-22(13-11-14)30(27,28)16-6-4-15(5-7-16)21-19(24)17-8-9-18(29-17)23(25)26/h4-9,14H,10-13H2,1-3H3,(H,21,24).
What are the key properties of N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide?
N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 91669151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).