4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide

C20H23N3O5S — CID 60535859

IUPAC4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H23N3O5S/c1-15-4-2-3-13-22(15)29(27,28)19-11-7-17(8-12-19)20(24)21-14-16-5-9-18(10-6-16)23(25)26/h5-12,15H,2-4,13-14H2,1H3,(H,21,24)
InChIKeyZXTRZUSFGLNAGM-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.09
Rot. Bonds6

About 4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide

4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide (PubChem CID 60535859) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide
PubChem CID60535859
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H23N3O5S/c1-15-4-2-3-13-22(15)29(27,28)19-11-7-17(8-12-19)20(24)21-14-16-5-9-18(10-6-16)23(25)26/h5-12,15H,2-4,13-14H2,1H3,(H,21,24)
InChIKeyZXTRZUSFGLNAGM-UHFFFAOYSA-N
XLogP3.09
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate
CID 40881781
4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 55657177
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55395914
N-(3-aminopropyl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119408692
4-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 32627467
N-[2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]ethyl]pyridine-4-carboxamide
CID 110291796
N-benzyl-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-4-carboxamide
CID 46613222
N-[2-(methylamino)propyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 120832996
N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide
CID 7381709
N-[[2-(diethylaminomethyl)phenyl]methyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 46628535
N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55726057

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide?
The IUPAC name of 4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide (CID 60535859) is 4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide.
What is the SMILES notation for 4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide?
The canonical SMILES for 4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide is CC1CCCCN1S(=O)(=O)c1ccc(C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide?
The InChIKey is ZXTRZUSFGLNAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-15-4-2-3-13-22(15)29(27,28)19-11-7-17(8-12-19)20(24)21-14-16-5-9-18(10-6-16)23(25)26/h5-12,15H,2-4,13-14H2,1H3,(H,21,24).
What are the key properties of 4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide?
4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide has a molecular weight of 417.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpiperidin-1-yl)sulfonyl-N-[(4-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 60535859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).