4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide

C19H21N3O5S — CID 2876490

IUPAC4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H21N3O5S/c1-14-5-6-15(13-18(14)28(26,27)21-11-3-2-4-12-21)19(23)20-16-7-9-17(10-8-16)22(24)25/h5-10,13H,2-4,11-12H2,1H3,(H,20,23)
InChIKeyLOVWPCBEAQMOTR-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.33
Rot. Bonds5

About 4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide

4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 2876490) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
PubChem CID2876490
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H21N3O5S/c1-14-5-6-15(13-18(14)28(26,27)21-11-3-2-4-12-21)19(23)20-16-7-9-17(10-8-16)22(24)25/h5-10,13H,2-4,11-12H2,1H3,(H,20,23)
InChIKeyLOVWPCBEAQMOTR-UHFFFAOYSA-N
XLogP3.33
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.33
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

4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 8991630
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide
CID 17432348
N-(4-acetylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3319153
N-(4-carbamoylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8885356
N-(4-chlorophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2666218
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
N-(3-chloro-4-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059846
N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3963878
N-(3-acetamidophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7914517
N-[4-[(2R)-butan-2-yl]phenyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7935740
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24635451
N-(4-ethoxyphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059851

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide (CID 2876490) is 4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide is Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is LOVWPCBEAQMOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-14-5-6-15(13-18(14)28(26,27)21-11-3-2-4-12-21)19(23)20-16-7-9-17(10-8-16)22(24)25/h5-10,13H,2-4,11-12H2,1H3,(H,20,23).
What are the key properties of 4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide?
4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 403.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2876490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).