N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide

C20H23N3O5S — CID 7381709

IUPACN-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide
SMILESCC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H23N3O5S/c1-2-17-5-3-4-14-22(17)29(27,28)19-12-8-16(9-13-19)21-20(24)15-6-10-18(11-7-15)23(25)26/h6-13,17H,2-5,14H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeyYOXYLEFWTMOTFG-KRWDZBQOSA-N
MW417.49 g/mol
LogP3.80
Rot. Bonds6

About N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide

N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide (PubChem CID 7381709) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide
PubChem CID7381709
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide
SMILESCC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H23N3O5S/c1-2-17-5-3-4-14-22(17)29(27,28)19-12-8-16(9-13-19)21-20(24)15-6-10-18(11-7-15)23(25)26/h6-13,17H,2-5,14H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeyYOXYLEFWTMOTFG-KRWDZBQOSA-N
XLogP3.80
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 ≤ 53.80
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

4-chloro-N-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 41121275
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850523
3,4-diethoxy-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17256634
N-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
CID 7234238
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-3-fluorobenzamide
CID 17256852
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]pyridine-3-carboxamide
CID 6467830
methyl N-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylphenyl]carbamate
CID 40635393
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-3,4,5-trimethoxybenzamide
CID 3962822
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
2-chloro-N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 28962638
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(2-methylphenyl)benzamide
CID 109061511

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide (CID 7381709) is N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide is CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide?
The InChIKey is YOXYLEFWTMOTFG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-2-17-5-3-4-14-22(17)29(27,28)19-12-8-16(9-13-19)21-20(24)15-6-10-18(11-7-15)23(25)26/h6-13,17H,2-5,14H2,1H3,(H,21,24)/t17-/m0/s1.
What are the key properties of N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide?
N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide has a molecular weight of 417.49 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 7381709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).