3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide

C20H23N3O5S — CID 55347661

IUPAC3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)C1
InChIInChI=1S/C20H23N3O5S/c1-14-9-15(2)13-22(12-14)29(27,28)19-8-3-5-16(10-19)20(24)21-17-6-4-7-18(11-17)23(25)26/h3-8,10-11,14-15H,9,12-13H2,1-2H3,(H,21,24)
InChIKeyYUHQSEPMSBODOU-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.51
Rot. Bonds5

About 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide

3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide (PubChem CID 55347661) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
PubChem CID55347661
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)C1
InChIInChI=1S/C20H23N3O5S/c1-14-9-15(2)13-22(12-14)29(27,28)19-8-3-5-16(10-19)20(24)21-17-6-4-7-18(11-17)23(25)26/h3-8,10-11,14-15H,9,12-13H2,1-2H3,(H,21,24)
InChIKeyYUHQSEPMSBODOU-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
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

3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 46521653
4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide
CID 1330759
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 55811955
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrazol-1-ylphenyl)benzamide
CID 55766235
N-(4-cyanophenyl)-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 46797436
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
CID 1011635
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713922
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713920
3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2,4,6-trimethylphenyl)benzamide
CID 26085984
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 46424040
N-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 26524631

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide (CID 55347661) is 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)C1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide?
The InChIKey is YUHQSEPMSBODOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-14-9-15(2)13-22(12-14)29(27,28)19-8-3-5-16(10-19)20(24)21-17-6-4-7-18(11-17)23(25)26/h3-8,10-11,14-15H,9,12-13H2,1-2H3,(H,21,24).
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide?
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide has a molecular weight of 417.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 55347661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).