5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline

C17H21N5O4S — CID 2905983

IUPAC5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1
InChIInChI=1S/C17H21N5O4S/c1-27(25,26)21-9-7-20(8-10-21)15-4-5-17(22(23)24)16(11-15)19-13-14-3-2-6-18-12-14/h2-6,11-12,19H,7-10,13H2,1H3
InChIKeyYVGHHYMCMFMAQZ-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.68
Rot. Bonds6

About 5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline

5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline (PubChem CID 2905983) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline
PubChem CID2905983
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1
InChIInChI=1S/C17H21N5O4S/c1-27(25,26)21-9-7-20(8-10-21)15-4-5-17(22(23)24)16(11-15)19-13-14-3-2-6-18-12-14/h2-6,11-12,19H,7-10,13H2,1H3
InChIKeyYVGHHYMCMFMAQZ-UHFFFAOYSA-N
XLogP1.68
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.68
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline (CID 2905983) is 5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline is CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1.
What is the InChIKey of 5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is YVGHHYMCMFMAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-27(25,26)21-9-7-20(8-10-21)15-4-5-17(22(23)24)16(11-15)19-13-14-3-2-6-18-12-14/h2-6,11-12,19H,7-10,13H2,1H3.
What are the key properties of 5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline?
5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 391.45 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 2905983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).