3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide

C20H27N3O2S — CID 110405209

IUPAC3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1C
InChIInChI=1S/C20H27N3O2S/c1-16-4-9-20(14-17(16)2)26(24,25)21-15-18-5-7-19(8-6-18)23-12-10-22(3)11-13-23/h4-9,14,21H,10-13,15H2,1-3H3
InChIKeyRTGZCXCKWUQAEA-UHFFFAOYSA-N
MW373.52 g/mol
LogP2.53
Rot. Bonds5

About 3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide

3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 110405209) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
PubChem CID110405209
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1C
InChIInChI=1S/C20H27N3O2S/c1-16-4-9-20(14-17(16)2)26(24,25)21-15-18-5-7-19(8-6-18)23-12-10-22(3)11-13-23/h4-9,14,21H,10-13,15H2,1-3H3
InChIKeyRTGZCXCKWUQAEA-UHFFFAOYSA-N
XLogP2.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 53278543
3-chloro-4-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
CID 53278352
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 110405212
3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100721474
N-[(4-chlorophenyl)methyl]-3,4-dimethylbenzenesulfonamide
CID 19680628
N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890289
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide
CID 42389477
3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890284
4-fluoro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890263
3,4-dimethyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 110782569
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50780938
3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
CID 16890745

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide (CID 110405209) is 3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is RTGZCXCKWUQAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-16-4-9-20(14-17(16)2)26(24,25)21-15-18-5-7-19(8-6-18)23-12-10-22(3)11-13-23/h4-9,14,21H,10-13,15H2,1-3H3.
What are the key properties of 3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide has a molecular weight of 373.52 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 110405209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).