4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide

C18H21N5O5S — CID 25359185

IUPAC4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)NCc3cccnc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N5O5S/c1-29(27,28)15-4-5-16(17(11-15)23(25)26)21-7-9-22(10-8-21)18(24)20-13-14-3-2-6-19-12-14/h2-6,11-12H,7-10,13H2,1H3,(H,20,24)
InChIKeyIYBZSGIVYGZLNN-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.43
Rot. Bonds5

About 4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide

4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (PubChem CID 25359185) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
PubChem CID25359185
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)NCc3cccnc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N5O5S/c1-29(27,28)15-4-5-16(17(11-15)23(25)26)21-7-9-22(10-8-21)18(24)20-13-14-3-2-6-19-12-14/h2-6,11-12H,7-10,13H2,1H3,(H,20,24)
InChIKeyIYBZSGIVYGZLNN-UHFFFAOYSA-N
XLogP1.43
TPSA125.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.43
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

4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 51192594
4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 25359833
4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47125297
4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108620
N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 27818193
4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 2996088
4-(2,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108600
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617
1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 46478705
2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 46469171
4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108569

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (CID 25359185) is 4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide is CS(=O)(=O)c1ccc(N2CCN(C(=O)NCc3cccnc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The InChIKey is IYBZSGIVYGZLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-29(27,28)15-4-5-16(17(11-15)23(25)26)21-7-9-22(10-8-21)18(24)20-13-14-3-2-6-19-12-14/h2-6,11-12H,7-10,13H2,1H3,(H,20,24).
What are the key properties of 4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 25359185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).