N-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide

C20H21N3O7S — CID 26539576

IUPACN-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O7S/c1-13-2-4-16(11-17(13)23(25)26)31(27,28)22-8-6-14(7-9-22)20(24)21-15-3-5-18-19(10-15)30-12-29-18/h2-5,10-11,14H,6-9,12H2,1H3,(H,21,24)
InChIKeyLFPZEVALIVYWEZ-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.67
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 26539576) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID26539576
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O7S/c1-13-2-4-16(11-17(13)23(25)26)31(27,28)22-8-6-14(7-9-22)20(24)21-15-3-5-18-19(10-15)30-12-29-18/h2-5,10-11,14H,6-9,12H2,1H3,(H,21,24)
InChIKeyLFPZEVALIVYWEZ-UHFFFAOYSA-N
XLogP2.67
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.67
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

N-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26532315
N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 3523433
1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 18200116
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075592
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
N-(1,3-benzodioxol-5-yl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 8701185
N-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 27648604
N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1264990
1-(1,3-benzodioxol-5-ylsulfonyl)-N-ethylpiperidine-4-carboxamide
CID 110350937
N-(3-chloro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548726
N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 41283279
1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide
CID 42125952

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 26539576) is N-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is LFPZEVALIVYWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-13-2-4-16(11-17(13)23(25)26)31(27,28)22-8-6-14(7-9-22)20(24)21-15-3-5-18-19(10-15)30-12-29-18/h2-5,10-11,14H,6-9,12H2,1H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 26539576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).