5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide

C17H19N3O5S2 — CID 55575767

IUPAC5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
SMILESCc1sc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O5S2/c1-12-15(20(22)23)11-16(26-12)17(21)18-13-6-5-7-14(10-13)27(24,25)19-8-3-2-4-9-19/h5-7,10-11H,2-4,8-9H2,1H3,(H,18,21)
InChIKeyQDTKPZWLYDHCTQ-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.39
Rot. Bonds5

About 5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide

5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide (PubChem CID 55575767) has the molecular formula C17H19N3O5S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
PubChem CID55575767
Molecular FormulaC17H19N3O5S2
Molecular Weight409.49 g/mol
Exact Mass409.08
IUPAC Name5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
SMILESCc1sc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O5S2/c1-12-15(20(22)23)11-16(26-12)17(21)18-13-6-5-7-14(10-13)27(24,25)19-8-3-2-4-9-19/h5-7,10-11H,2-4,8-9H2,1H3,(H,18,21)
InChIKeyQDTKPZWLYDHCTQ-UHFFFAOYSA-N
XLogP3.39
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.39
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

5-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 4791478
4-ethyl-5-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 9414960
N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766
5-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-2-carboxamide
CID 36843795
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
N-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926236
N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 31814497
ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 25444278
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 39683107
N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-3-carboxamide
CID 30275091
1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 8002734

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide?
The IUPAC name of 5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide (CID 55575767) is 5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide?
The canonical SMILES for 5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide is Cc1sc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide?
The InChIKey is QDTKPZWLYDHCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S2/c1-12-15(20(22)23)11-16(26-12)17(21)18-13-6-5-7-14(10-13)27(24,25)19-8-3-2-4-9-19/h5-7,10-11H,2-4,8-9H2,1H3,(H,18,21).
What are the key properties of 5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide?
5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 55575767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).