N-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-5-nitrobenzamide

C17H25N3O5S — CID 176600549

IUPACN-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-5-nitrobenzamide
SMILESCCS(=O)(=O)N1CCC(C(C)NC(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C17H25N3O5S/c1-4-26(24,25)19-9-7-14(8-10-19)13(3)18-17(21)16-11-15(20(22)23)6-5-12(16)2/h5-6,11,13-14H,4,7-10H2,1-3H3,(H,18,21)
InChIKeyGRNMFWUCXMOZSO-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.08
Rot. Bonds6

About N-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-5-nitrobenzamide

N-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-5-nitrobenzamide (PubChem CID 176600549) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-5-nitrobenzamide
PubChem CID176600549
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC NameN-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-5-nitrobenzamide
SMILESCCS(=O)(=O)N1CCC(C(C)NC(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C17H25N3O5S/c1-4-26(24,25)19-9-7-14(8-10-19)13(3)18-17(21)16-11-15(20(22)23)6-5-12(16)2/h5-6,11,13-14H,4,7-10H2,1-3H3,(H,18,21)
InChIKeyGRNMFWUCXMOZSO-UHFFFAOYSA-N
XLogP2.08
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.08
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

N-(1-cyclopropylethyl)-2-(methylamino)-5-nitrobenzamide
CID 47113861
N-[(1S)-1-cyclopropylethyl]-2-methyl-5-methylsulfonylbenzamide
CID 27884542
2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61292265
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814
N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride
CID 120509207
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
5-amino-N-(1-cyclopropylethyl)-2-methylbenzamide
CID 61290779
5-bromo-N-(1-cyclopropylethyl)-2-methylbenzamide
CID 65306796
1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 18200116
2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119474115
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523
N-(1-cyclopropylethyl)-3,5-dinitrobenzamide
CID 47113794

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-5-nitrobenzamide?
The IUPAC name of N-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-5-nitrobenzamide (CID 176600549) is N-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-5-nitrobenzamide is CCS(=O)(=O)N1CCC(C(C)NC(=O)c2cc([N+](=O)[O-])ccc2C)CC1.
What is the InChIKey of N-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-5-nitrobenzamide?
The InChIKey is GRNMFWUCXMOZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-4-26(24,25)19-9-7-14(8-10-19)13(3)18-17(21)16-11-15(20(22)23)6-5-12(16)2/h5-6,11,13-14H,4,7-10H2,1-3H3,(H,18,21).
What are the key properties of N-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-5-nitrobenzamide?
N-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-5-nitrobenzamide has a molecular weight of 383.47 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 176600549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).