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

C16H13ClN4O5S — CID 8874498

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN4O5S/c1-20(27(24,25)14-5-3-2-4-13(14)21(22)23)10-15-18-16(19-26-15)11-6-8-12(17)9-7-11/h2-9H,10H2,1H3
InChIKeyWSZFGWAVOKDZHA-UHFFFAOYSA-N
MW408.82 g/mol
LogP3.12
Rot. Bonds6

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

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 8874498) has the molecular formula C16H13ClN4O5S and a molecular weight of 408.82 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide
PubChem CID8874498
Molecular FormulaC16H13ClN4O5S
Molecular Weight408.82 g/mol
Exact Mass408.03
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN4O5S/c1-20(27(24,25)14-5-3-2-4-13(14)21(22)23)10-15-18-16(19-26-15)11-6-8-12(17)9-7-11/h2-9H,10H2,1H3
InChIKeyWSZFGWAVOKDZHA-UHFFFAOYSA-N
XLogP3.12
TPSA119.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 53.12
H-Bond Donors ≤ 50
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

4-chloro-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 1301101
4-chloro-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzenesulfonamide
CID 95209114
3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole
CID 3482072
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8836049
4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 100696977
5-chloro-2-methoxy-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 30154205
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 18080162
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide
CID 30154634
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 6485217
N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 53278268
4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide
CID 100697046
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide (CID 8874498) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide is CN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is WSZFGWAVOKDZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O5S/c1-20(27(24,25)14-5-3-2-4-13(14)21(22)23)10-15-18-16(19-26-15)11-6-8-12(17)9-7-11/h2-9H,10H2,1H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 408.82 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 8874498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).