N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

C19H18ClN3O7S — CID 3523433

IUPACN-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C19H18ClN3O7S/c20-15-3-2-14(23(25)26)10-18(15)31(27,28)22-7-5-12(6-8-22)19(24)21-13-1-4-16-17(9-13)30-11-29-16/h1-4,9-10,12H,5-8,11H2,(H,21,24)
InChIKeyFTDYXMKNZHOKRN-UHFFFAOYSA-N
MW467.89 g/mol
LogP3.02
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 3523433) has the molecular formula C19H18ClN3O7S and a molecular weight of 467.89 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID3523433
Molecular FormulaC19H18ClN3O7S
Molecular Weight467.89 g/mol
Exact Mass467.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C19H18ClN3O7S/c20-15-3-2-14(23(25)26)10-18(15)31(27,28)22-7-5-12(6-8-22)19(24)21-13-1-4-16-17(9-13)30-11-29-16/h1-4,9-10,12H,5-8,11H2,(H,21,24)
InChIKeyFTDYXMKNZHOKRN-UHFFFAOYSA-N
XLogP3.02
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.89
LogP ≤ 53.02
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-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 4965136
1-(2-chloro-5-nitrophenyl)sulfonyl-N-naphthalen-2-ylpiperidine-4-carboxamide
CID 3311653
N-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26539576
1-(2-chloro-5-nitrophenyl)sulfonyl-N-cyclopentylpiperidine-4-carboxamide
CID 4798614
N-(1,3-benzodioxol-5-yl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288787
1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 4316624
N-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26532315
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031991
N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1264990
N-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide
CID 31715013
1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 3882451
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 2210411

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 3523433) is N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is FTDYXMKNZHOKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O7S/c20-15-3-2-14(23(25)26)10-18(15)31(27,28)22-7-5-12(6-8-22)19(24)21-13-1-4-16-17(9-13)30-11-29-16/h1-4,9-10,12H,5-8,11H2,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 467.89 g/mol, XLogP of 3.02, 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-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3523433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).