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

C20H25N3O4S — CID 133389491

IUPAC4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCCN(c3ccc(C)cc3[N+](=O)[O-])C2)cc1
InChIInChI=1S/C20H25N3O4S/c1-15-5-8-18(9-6-15)28(26,27)21-13-17-4-3-11-22(14-17)19-10-7-16(2)12-20(19)23(24)25/h5-10,12,17,21H,3-4,11,13-14H2,1-2H3
InChIKeyXYZUMAXEGWXLEB-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.41
Rot. Bonds6

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

4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide (PubChem CID 133389491) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide
PubChem CID133389491
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCCN(c3ccc(C)cc3[N+](=O)[O-])C2)cc1
InChIInChI=1S/C20H25N3O4S/c1-15-5-8-18(9-6-15)28(26,27)21-13-17-4-3-11-22(14-17)19-10-7-16(2)12-20(19)23(24)25/h5-10,12,17,21H,3-4,11,13-14H2,1-2H3
InChIKeyXYZUMAXEGWXLEB-UHFFFAOYSA-N
XLogP3.41
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.41
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-(4-methyl-2-nitrophenyl)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

N-methyl-1-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methanamine
CID 61205011
N-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide
CID 52910102
(3R)-1-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 102985903
2-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]acetamide
CID 133355845
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311264
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743
2-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 71865356
4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide
CID 60618195
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 9311262
N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide
CID 75432011
N-(cycloheptylmethyl)-4-methylbenzenesulfonamide
CID 134942537
N-methyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 115300885

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide (CID 133389491) is 4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2CCCN(c3ccc(C)cc3[N+](=O)[O-])C2)cc1.
What is the InChIKey of 4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is XYZUMAXEGWXLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-15-5-8-18(9-6-15)28(26,27)21-13-17-4-3-11-22(14-17)19-10-7-16(2)12-20(19)23(24)25/h5-10,12,17,21H,3-4,11,13-14H2,1-2H3.
What are the key properties of 4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide?
4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 403.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 133389491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).