4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide

C21H25N3O6S — CID 42100756

IUPAC4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C21H25N3O6S/c1-14-10-15(2)13-23(12-14)31(28,29)18-7-4-16(5-8-18)21(25)22-19-9-6-17(24(26)27)11-20(19)30-3/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,22,25)/t14-,15-/m0/s1
InChIKeyIQDYCUBWFYTYQL-GJZGRUSLSA-N
MW447.51 g/mol
LogP3.52
Rot. Bonds6

About 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide

4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide (PubChem CID 42100756) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide
PubChem CID42100756
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C21H25N3O6S/c1-14-10-15(2)13-23(12-14)31(28,29)18-7-4-16(5-8-18)21(25)22-19-9-6-17(24(26)27)11-20(19)30-3/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,22,25)/t14-,15-/m0/s1
InChIKeyIQDYCUBWFYTYQL-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

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide
CID 3635341
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-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide
CID 41080620
(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 39618064
4-bromo-N-(2-methoxy-4-nitrophenyl)benzamide
CID 5234028
N-(2,4-dimethylphenyl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 7788396
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 7966759
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-sulfamoylphenyl)benzamide
CID 4849252
N-(2-chloro-4-methylphenyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 18225328
N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 1300430
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
N-(2,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 71904717

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide?
The IUPAC name of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide (CID 42100756) is 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide.
What is the SMILES notation for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide?
The canonical SMILES for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide is COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide?
The InChIKey is IQDYCUBWFYTYQL-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-14-10-15(2)13-23(12-14)31(28,29)18-7-4-16(5-8-18)21(25)22-19-9-6-17(24(26)27)11-20(19)30-3/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,22,25)/t14-,15-/m0/s1.
What are the key properties of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide?
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide 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 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide is sourced from PubChem (CID 42100756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).