N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide

C21H25N3O6S — CID 41080620

IUPACN-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O6S/c1-14-10-15(2)13-23(12-14)31(28,29)18-7-5-17(6-8-18)22-21(25)16-4-9-20(30-3)19(11-16)24(26)27/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,22,25)/t14-,15-/m0/s1
InChIKeyQLYOWCNYIFPFJE-GJZGRUSLSA-N
MW447.51 g/mol
LogP3.52
Rot. Bonds6

About N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide

N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide (PubChem CID 41080620) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide
PubChem CID41080620
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O6S/c1-14-10-15(2)13-23(12-14)31(28,29)18-7-5-17(6-8-18)22-21(25)16-4-9-20(30-3)19(11-16)24(26)27/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,22,25)/t14-,15-/m0/s1
InChIKeyQLYOWCNYIFPFJE-GJZGRUSLSA-N
XLogP3.52
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide
CID 41071027
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide
CID 3635341
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-sulfamoylphenyl)benzamide
CID 4849252
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide
CID 42100756
1-(4-methoxy-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105513
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 4113027
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(4-fluorophenyl)benzamide
CID 2634767
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 124837249
N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1306926
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
N-[4-(aziridin-1-ylsulfonyl)phenyl]-3-chloro-4-methoxybenzamide
CID 155705982
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide (CID 41080620) is N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is QLYOWCNYIFPFJE-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-14-10-15(2)13-23(12-14)31(28,29)18-7-5-17(6-8-18)22-21(25)16-4-9-20(30-3)19(11-16)24(26)27/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,22,25)/t14-,15-/m0/s1.
What are the key properties of N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide?
N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 447.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 41080620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).