4-methyl-3-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide

C19H25N5O4S — CID 86969788

IUPAC4-methyl-3-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)CN2CCN(c3ccccn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N5O4S/c1-15-6-7-17(13-18(15)24(25)26)29(27,28)21-16(2)14-22-9-11-23(12-10-22)19-5-3-4-8-20-19/h3-8,13,16,21H,9-12,14H2,1-2H3
InChIKeyJIMUMPVQEKECMI-UHFFFAOYSA-N
MW419.51 g/mol
LogP1.79
Rot. Bonds7

About 4-methyl-3-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide

4-methyl-3-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide (PubChem CID 86969788) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
PubChem CID86969788
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name4-methyl-3-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)CN2CCN(c3ccccn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N5O4S/c1-15-6-7-17(13-18(15)24(25)26)29(27,28)21-16(2)14-22-9-11-23(12-10-22)19-5-3-4-8-20-19/h3-8,13,16,21H,9-12,14H2,1-2H3
InChIKeyJIMUMPVQEKECMI-UHFFFAOYSA-N
XLogP1.79
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 86969810
1,3-dimethyl-4-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazol-5-amine
CID 133307279
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7322854
4-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16812324
6-ethyl-2-methyl-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrimidin-4-amine
CID 133460945
4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 46452675
2-methyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-ol
CID 115872740
N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide
CID 55447351
5-piperidin-1-ylsulfonyl-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyridin-2-amine
CID 133307271

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide (CID 86969788) is 4-methyl-3-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)CN2CCN(c3ccccn3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide?
The InChIKey is JIMUMPVQEKECMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-15-6-7-17(13-18(15)24(25)26)29(27,28)21-16(2)14-22-9-11-23(12-10-22)19-5-3-4-8-20-19/h3-8,13,16,21H,9-12,14H2,1-2H3.
What are the key properties of 4-methyl-3-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide?
4-methyl-3-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide has a molecular weight of 419.51 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 86969788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).