4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide

C16H26N2O3S — CID 100546802

IUPAC4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCCC2)c(C)c1C
InChIInChI=1S/C16H26N2O3S/c1-13-14(2)16(8-7-15(13)21-3)22(19,20)17-9-6-12-18-10-4-5-11-18/h7-8,17H,4-6,9-12H2,1-3H3
InChIKeyLKRMRMIUPSRPMP-UHFFFAOYSA-N
MW326.46 g/mol
LogP2.08
Rot. Bonds7

About 4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide

4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (PubChem CID 100546802) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
PubChem CID100546802
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCCC2)c(C)c1C
InChIInChI=1S/C16H26N2O3S/c1-13-14(2)16(8-7-15(13)21-3)22(19,20)17-9-6-12-18-10-4-5-11-18/h7-8,17H,4-6,9-12H2,1-3H3
InChIKeyLKRMRMIUPSRPMP-UHFFFAOYSA-N
XLogP2.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 100759913
5-bromo-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 8843266
4-ethoxy-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 16644712
4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 99839771
2-methoxy-5-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824169
N-[2-(dimethylamino)ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 95969876
N-[3-(azepan-1-yl)propyl]-2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 20936121
4-methoxy-2,3-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 100737435
2-methylsulfonyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 78843443
3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide
CID 15728778
2-bromo-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 60731580
2-amino-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 61106774

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (CID 100546802) is 4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCN2CCCC2)c(C)c1C.
What is the InChIKey of 4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is LKRMRMIUPSRPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-13-14(2)16(8-7-15(13)21-3)22(19,20)17-9-6-12-18-10-4-5-11-18/h7-8,17H,4-6,9-12H2,1-3H3.
What are the key properties of 4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 326.46 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 100546802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).