4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide

C22H23N5O6S — CID 55886105

IUPAC4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide
SMILESCc1noc(C2CCCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)C2)n1
InChIInChI=1S/C22H23N5O6S/c1-14-5-10-19(12-20(14)27(29)30)34(31,32)25-18-8-6-16(7-9-18)22(28)26-11-3-4-17(13-26)21-23-15(2)24-33-21/h5-10,12,17,25H,3-4,11,13H2,1-2H3
InChIKeyLTJIONQHEDBEEY-UHFFFAOYSA-N
MW485.52 g/mol
LogP3.42
Rot. Bonds6

About 4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide

4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide (PubChem CID 55886105) has the molecular formula C22H23N5O6S and a molecular weight of 485.52 g/mol. Its IUPAC name is 4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide
PubChem CID55886105
Molecular FormulaC22H23N5O6S
Molecular Weight485.52 g/mol
Exact Mass485.14
IUPAC Name4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide
SMILESCc1noc(C2CCCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)C2)n1
InChIInChI=1S/C22H23N5O6S/c1-14-5-10-19(12-20(14)27(29)30)34(31,32)25-18-8-6-16(7-9-18)22(28)26-11-3-4-17(13-26)21-23-15(2)24-33-21/h5-10,12,17,25H,3-4,11,13H2,1-2H3
InChIKeyLTJIONQHEDBEEY-UHFFFAOYSA-N
XLogP3.42
TPSA148.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 47061019
(4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564135
(3,4-dimethylphenyl)-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129348913
N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 25390882
furan-3-yl-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 94207997
N-[4-(3-methylpiperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 18160416
4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide
CID 55963104
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60525989
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-piperidin-1-ylbenzamide
CID 9271650
N-[(3R)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]piperidin-3-yl]acetamide
CID 52507139
(3-methoxy-4-methylphenyl)-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129346819
(3-methoxy-4-methylphenyl)-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129346818

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide (CID 55886105) is 4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide is Cc1noc(C2CCCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)C2)n1.
What is the InChIKey of 4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is LTJIONQHEDBEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6S/c1-14-5-10-19(12-20(14)27(29)30)34(31,32)25-18-8-6-16(7-9-18)22(28)26-11-3-4-17(13-26)21-23-15(2)24-33-21/h5-10,12,17,25H,3-4,11,13H2,1-2H3.
What are the key properties of 4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide?
4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 485.52 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55886105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).