4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide

C21H25N3O5S — CID 60618195

IUPAC4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C21H25N3O5S/c1-16-4-10-20(11-5-16)30(28,29)22-14-18-3-2-12-23(15-18)21(25)13-17-6-8-19(9-7-17)24(26)27/h4-11,18,22H,2-3,12-15H2,1H3
InChIKeyUVQNFXWHOBSZAQ-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.66
Rot. Bonds7

About 4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide

4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide (PubChem CID 60618195) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide
PubChem CID60618195
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C21H25N3O5S/c1-16-4-10-20(11-5-16)30(28,29)22-14-18-3-2-12-23(15-18)21(25)13-17-6-8-19(9-7-17)24(26)27/h4-11,18,22H,2-3,12-15H2,1H3
InChIKeyUVQNFXWHOBSZAQ-UHFFFAOYSA-N
XLogP2.66
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.66
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'}

Analyze 4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N-[[(3S)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52522304
N-[[1-(4-aminobutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314566
N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 119314559
N-[[1-(1-aminocyclohexanecarbonyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314564
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 107224880
N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120591312
N,N-diethyl-5-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]-5-oxopentanamide
CID 56521008
N-[[1-[2-(4-aminophenyl)acetyl]piperidin-3-yl]methyl]methanesulfonamide;hydrochloride
CID 119722466
4-methyl-N-[[(3R)-1-(naphthalene-1-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52507385
N-[[1-[2-(4-trimethylsilylphenyl)acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 119040530
N-[[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 76879503
N-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 95250014

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide (CID 60618195) is 4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2CCCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of 4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is UVQNFXWHOBSZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-16-4-10-20(11-5-16)30(28,29)22-14-18-3-2-12-23(15-18)21(25)13-17-6-8-19(9-7-17)24(26)27/h4-11,18,22H,2-3,12-15H2,1H3.
What are the key properties of 4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide?
4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 431.51 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 60618195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).