4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide

C18H30N2O3S — CID 99839771

IUPAC4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCCCN2CCCC2)cc1C(C)C
InChIInChI=1S/C18H30N2O3S/c1-14(2)16-13-18(15(3)12-17(16)23-4)24(21,22)19-8-7-11-20-9-5-6-10-20/h12-14,19H,5-11H2,1-4H3
InChIKeyNMVBXEZORIONNV-UHFFFAOYSA-N
MW354.52 g/mol
LogP2.89
Rot. Bonds8

About 4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide

4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (PubChem CID 99839771) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is 4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
PubChem CID99839771
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC Name4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCCCN2CCCC2)cc1C(C)C
InChIInChI=1S/C18H30N2O3S/c1-14(2)16-13-18(15(3)12-17(16)23-4)24(21,22)19-8-7-11-20-9-5-6-10-20/h12-14,19H,5-11H2,1-4H3
InChIKeyNMVBXEZORIONNV-UHFFFAOYSA-N
XLogP2.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.89
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

4-methoxy-2-methyl-5-propan-2-yl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 99839747
2-methoxy-4-methyl-N-(3-morpholin-4-ylpropyl)-5-propan-2-ylbenzenesulfonamide
CID 3132631
N-[3-(2,3-dihydroindol-1-yl)propyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 100535559
4-methoxy-2-methyl-N-[3-(4-methylphenyl)propyl]-5-propan-2-ylbenzenesulfonamide
CID 100557539
4-methoxy-2,5-dimethyl-N-[4-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 51121163
4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 100546802
4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methyl-5-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120717841
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
N-[(2R)-2-(ethylamino)propyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 120713955
N-(2-amino-2-cyclopropylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 120713290
N-[2-(4-fluorophenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 100563271

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (CID 99839771) is 4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is COc1cc(C)c(S(=O)(=O)NCCCN2CCCC2)cc1C(C)C.
What is the InChIKey of 4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is NMVBXEZORIONNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S/c1-14(2)16-13-18(15(3)12-17(16)23-4)24(21,22)19-8-7-11-20-9-5-6-10-20/h12-14,19H,5-11H2,1-4H3.
What are the key properties of 4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 354.52 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 99839771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).