4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide

C21H26N4O5S — CID 29196462

IUPAC4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C21H26N4O5S/c1-16-3-7-19(8-4-16)31(29,30)24-13-11-23(12-14-24)10-9-22-21(26)18-6-5-17(2)20(15-18)25(27)28/h3-8,15H,9-14H2,1-2H3,(H,22,26)
InChIKeyLDNAZMSSEBYTNT-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.95
Rot. Bonds7

About 4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide

4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide (PubChem CID 29196462) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide
PubChem CID29196462
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C21H26N4O5S/c1-16-3-7-19(8-4-16)31(29,30)24-13-11-23(12-14-24)10-9-22-21(26)18-6-5-17(2)20(15-18)25(27)28/h3-8,15H,9-14H2,1-2H3,(H,22,26)
InChIKeyLDNAZMSSEBYTNT-UHFFFAOYSA-N
XLogP1.95
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3,4-difluoro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 20933689
3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
CID 44827353
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 20933692
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 20933691
3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide
CID 108736073
2-ethyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]butanamide
CID 18571803
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide
CID 51525429
2-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 29196399
2,6-difluoro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
CID 18571824
3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447275
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 18571835
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide (CID 29196462) is 4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide is Cc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide?
The InChIKey is LDNAZMSSEBYTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-16-3-7-19(8-4-16)31(29,30)24-13-11-23(12-14-24)10-9-22-21(26)18-6-5-17(2)20(15-18)25(27)28/h3-8,15H,9-14H2,1-2H3,(H,22,26).
What are the key properties of 4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide?
4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide has a molecular weight of 446.53 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 29196462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).