2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide

C20H23N3O5S — CID 17311394

IUPAC2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O5S/c1-14-5-4-12-22(13-14)29(27,28)17-10-8-16(9-11-17)21-20(24)18-6-3-7-19(15(18)2)23(25)26/h3,6-11,14H,4-5,12-13H2,1-2H3,(H,21,24)
InChIKeyWNYJNTUYGUYCNG-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.58
Rot. Bonds5

About 2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide

2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide (PubChem CID 17311394) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
PubChem CID17311394
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O5S/c1-14-5-4-12-22(13-14)29(27,28)17-10-8-16(9-11-17)21-20(24)18-6-3-7-19(15(18)2)23(25)26/h3,6-11,14H,4-5,12-13H2,1-2H3,(H,21,24)
InChIKeyWNYJNTUYGUYCNG-UHFFFAOYSA-N
XLogP3.58
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-chloro-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311381
2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 5181244
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 17102844
2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960700
4-methoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311372
3,5-dimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311561
3-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 2139142
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 26796754
3,4,5-trimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311736

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide (CID 17311394) is 2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide is Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide?
The InChIKey is WNYJNTUYGUYCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-14-5-4-12-22(13-14)29(27,28)17-10-8-16(9-11-17)21-20(24)18-6-3-7-19(15(18)2)23(25)26/h3,6-11,14H,4-5,12-13H2,1-2H3,(H,21,24).
What are the key properties of 2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide?
2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide has a molecular weight of 417.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 17311394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).