4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride

C13H18ClN3O5S — CID 120721848

IUPAC4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)NCC2=CCNCC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O5S.ClH/c1-21-13-3-2-11(8-12(13)16(17)18)22(19,20)15-9-10-4-6-14-7-5-10;/h2-4,8,14-15H,5-7,9H2,1H3;1H
InChIKeyAWPTVRUPYIBWKS-UHFFFAOYSA-N
MW363.82 g/mol
LogP1.22
Rot. Bonds6

About 4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride

4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 120721848) has the molecular formula C13H18ClN3O5S and a molecular weight of 363.82 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID120721848
Molecular FormulaC13H18ClN3O5S
Molecular Weight363.82 g/mol
Exact Mass363.07
IUPAC Name4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)NCC2=CCNCC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O5S.ClH/c1-21-13-3-2-11(8-12(13)16(17)18)22(19,20)15-9-10-4-6-14-7-5-10;/h2-4,8,14-15H,5-7,9H2,1H3;1H
InChIKeyAWPTVRUPYIBWKS-UHFFFAOYSA-N
XLogP1.22
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721590
4-fluoro-3-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721783
ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721539
methyl 2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721499
4-methoxy-3-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966675
3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694142
3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721735
4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120896890
4-(4-methoxyphenoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721832
4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
CID 138043278
3,4-dichloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721562
2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721321

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride (CID 120721848) is 4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride is COc1ccc(S(=O)(=O)NCC2=CCNCC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is AWPTVRUPYIBWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S.ClH/c1-21-13-3-2-11(8-12(13)16(17)18)22(19,20)15-9-10-4-6-14-7-5-10;/h2-4,8,14-15H,5-7,9H2,1H3;1H.
What are the key properties of 4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 363.82 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120721848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).