3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide

C17H19N5O5S — CID 37068508

IUPAC3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCN(S(=O)(=O)c3cccnc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N5O5S/c18-17(23)13-3-4-14(16(10-13)22(24)25)12-20-6-8-21(9-7-20)28(26,27)15-2-1-5-19-11-15/h1-5,10-11H,6-9,12H2,(H2,18,23)
InChIKeyDHWPSLUKOBZCTB-UHFFFAOYSA-N
MW405.44 g/mol
LogP0.60
Rot. Bonds6

About 3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide

3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide (PubChem CID 37068508) has the molecular formula C17H19N5O5S and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide
PubChem CID37068508
Molecular FormulaC17H19N5O5S
Molecular Weight405.44 g/mol
Exact Mass405.11
IUPAC Name3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCN(S(=O)(=O)c3cccnc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N5O5S/c18-17(23)13-3-4-14(16(10-13)22(24)25)12-20-6-8-21(9-7-20)28(26,27)15-2-1-5-19-11-15/h1-5,10-11H,6-9,12H2,(H2,18,23)
InChIKeyDHWPSLUKOBZCTB-UHFFFAOYSA-N
XLogP0.60
TPSA139.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 50.60
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-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide
CID 34684487
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34700377
(4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
CID 39227185
4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34703839
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetic acid
CID 43521604
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
CID 119922282
4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide
CID 37447538
1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 37067319
3-nitro-4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzamide
CID 30704161
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of 3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide (CID 37068508) is 3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for 3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for 3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide is NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3cccnc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide?
The InChIKey is DHWPSLUKOBZCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5S/c18-17(23)13-3-4-14(16(10-13)22(24)25)12-20-6-8-21(9-7-20)28(26,27)15-2-1-5-19-11-15/h1-5,10-11H,6-9,12H2,(H2,18,23).
What are the key properties of 3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide?
3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide has a molecular weight of 405.44 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 37068508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).