1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide

C20H23N3O7S — CID 2206544

IUPAC1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C20H23N3O7S/c1-29-17-6-7-18(30-2)19(13-17)31(27,28)22-10-8-14(9-11-22)20(24)21-15-4-3-5-16(12-15)23(25)26/h3-7,12-14H,8-11H2,1-2H3,(H,21,24)
InChIKeyYGKQYYQXFOYOHI-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.65
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide

1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide (PubChem CID 2206544) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
PubChem CID2206544
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C20H23N3O7S/c1-29-17-6-7-18(30-2)19(13-17)31(27,28)22-10-8-14(9-11-22)20(24)21-15-4-3-5-16(12-15)23(25)26/h3-7,12-14H,8-11H2,1-2H3,(H,21,24)
InChIKeyYGKQYYQXFOYOHI-UHFFFAOYSA-N
XLogP2.65
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 39753193
1-(2,5-dimethoxyphenyl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 2982195
N-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26414520
1-(4-methylsulfonylphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 16935188
1-(2,5-dimethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-4-carboxamide
CID 99967724
methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28549755
N-cyclopropyl-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1093344
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 2990214
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
1-(2-methoxy-5-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 1242733
N-(2,5-dichlorophenyl)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 126326321
N-(3-chloro-4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075521

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide (CID 2206544) is 1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide is COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is YGKQYYQXFOYOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-29-17-6-7-18(30-2)19(13-17)31(27,28)22-10-8-14(9-11-22)20(24)21-15-4-3-5-16(12-15)23(25)26/h3-7,12-14H,8-11H2,1-2H3,(H,21,24).
What are the key properties of 1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide?
1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 2206544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).