4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide

C20H23N3O5S — CID 8991630

IUPAC4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H23N3O5S/c1-14-7-9-17(23(25)26)13-18(14)21-20(24)16-8-6-15(2)19(12-16)29(27,28)22-10-4-3-5-11-22/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,21,24)
InChIKeyVHGUXVMQTUAPNJ-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.64
Rot. Bonds5

About 4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide

4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 8991630) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
PubChem CID8991630
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H23N3O5S/c1-14-7-9-17(23(25)26)13-18(14)21-20(24)16-8-6-15(2)19(12-16)29(27,28)22-10-4-3-5-11-22/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,21,24)
InChIKeyVHGUXVMQTUAPNJ-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
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-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2876490
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide
CID 17432348
N-cyclopropyl-4-methyl-3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 47047657
4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2099812
4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 4796819
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 24510824
2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid
CID 1316696
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 39753370
4-nitro-N-(2-piperidin-1-ylsulfonylphenyl)benzamide
CID 60549411
4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 55334199
2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]acetate
CID 4104639
N-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 18267838

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide (CID 8991630) is 4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is VHGUXVMQTUAPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-14-7-9-17(23(25)26)13-18(14)21-20(24)16-8-6-15(2)19(12-16)29(27,28)22-10-4-3-5-11-22/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,21,24).
What are the key properties of 4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide?
4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 417.49 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 8991630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).