3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide

C18H21N3O5S2 — CID 41297055

IUPAC3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5S2/c1-13-11-14(5-7-16(13)21(23)24)18(22)19-12-15-6-8-17(27-15)28(25,26)20-9-3-2-4-10-20/h5-8,11H,2-4,9-10,12H2,1H3,(H,19,22)
InChIKeyIONVTXFKUZHQHY-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.07
Rot. Bonds6

About 3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide

3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide (PubChem CID 41297055) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
PubChem CID41297055
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Name3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5S2/c1-13-11-14(5-7-16(13)21(23)24)18(22)19-12-15-6-8-17(27-15)28(25,26)20-9-3-2-4-10-20/h5-8,11H,2-4,9-10,12H2,1H3,(H,19,22)
InChIKeyIONVTXFKUZHQHY-UHFFFAOYSA-N
XLogP3.07
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.07
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-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
CID 53112444
N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 17481811
4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17436138
3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 53112330
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]furan-3-carboxamide
CID 17424428
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide
CID 53112426
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide
CID 53112471
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 26061202
2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 46592392
3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide
CID 108736073
5-ethyl-4-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]thiophene-2-carboxamide
CID 46593431

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide (CID 41297055) is 3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide is Cc1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)s2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
The InChIKey is IONVTXFKUZHQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-13-11-14(5-7-16(13)21(23)24)18(22)19-12-15-6-8-17(27-15)28(25,26)20-9-3-2-4-10-20/h5-8,11H,2-4,9-10,12H2,1H3,(H,19,22).
What are the key properties of 3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide has a molecular weight of 423.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide is sourced from PubChem (CID 41297055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).