3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride

C12H18ClN3O5S — CID 119974146

IUPAC3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCOc1cc(S(=O)(=O)NCC2CCCN2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O5S.ClH/c1-20-12-7-10(4-5-11(12)15(16)17)21(18,19)14-8-9-3-2-6-13-9;/h4-5,7,9,13-14H,2-3,6,8H2,1H3;1H
InChIKeyLHBMJLDGNYKXDF-UHFFFAOYSA-N
MW351.81 g/mol
LogP1.06
Rot. Bonds6

About 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride

3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 119974146) has the molecular formula C12H18ClN3O5S and a molecular weight of 351.81 g/mol. Its IUPAC name is 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID119974146
Molecular FormulaC12H18ClN3O5S
Molecular Weight351.81 g/mol
Exact Mass351.07
IUPAC Name3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCOc1cc(S(=O)(=O)NCC2CCCN2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O5S.ClH/c1-20-12-7-10(4-5-11(12)15(16)17)21(18,19)14-8-9-3-2-6-13-9;/h4-5,7,9,13-14H,2-3,6,8H2,1H3;1H
InChIKeyLHBMJLDGNYKXDF-UHFFFAOYSA-N
XLogP1.06
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974350
2-methoxy-5-(pyrrolidin-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 119974021
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512053
N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119960042
3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960491
4-methoxy-3-(4-methyl-2,5-dioxoimidazolidin-4-yl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974457
4-(4-methoxyphenoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974273
3-methoxy-4-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 115736888
3,4-dimethyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 43120052
methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride
CID 119974554
3-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974293
3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966293

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride (CID 119974146) is 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride is COc1cc(S(=O)(=O)NCC2CCCN2)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is LHBMJLDGNYKXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S.ClH/c1-20-12-7-10(4-5-11(12)15(16)17)21(18,19)14-8-9-3-2-6-13-9;/h4-5,7,9,13-14H,2-3,6,8H2,1H3;1H.
What are the key properties of 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 351.81 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119974146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).