2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide

C24H33N3O4S — CID 40828601

IUPAC2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)c1
InChIInChI=1S/C24H33N3O4S/c1-26-12-6-7-18-15-19(8-10-21(18)26)22(27-13-4-5-14-27)17-25-32(28,29)24-16-20(30-2)9-11-23(24)31-3/h8-11,15-16,22,25H,4-7,12-14,17H2,1-3H3/t22-/m1/s1
InChIKeyUHKPGOYQPASXMH-JOCHJYFZSA-N
MW459.61 g/mol
LogP3.20
Rot. Bonds8

About 2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide

2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide (PubChem CID 40828601) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is 2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
PubChem CID40828601
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)c1
InChIInChI=1S/C24H33N3O4S/c1-26-12-6-7-18-15-19(8-10-21(18)26)22(27-13-4-5-14-27)17-25-32(28,29)24-16-20(30-2)9-11-23(24)31-3/h8-11,15-16,22,25H,4-7,12-14,17H2,1-3H3/t22-/m1/s1
InChIKeyUHKPGOYQPASXMH-JOCHJYFZSA-N
XLogP3.20
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 40828642
2,5-dimethoxy-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30578468
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55352494
2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30578331
2-methoxy-4,5-dimethyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30578352
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578235
3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 40828884
2,5-dimethoxy-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933016
N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]thiophene-2-sulfonamide
CID 16907404
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide
CID 55681910
4-methoxy-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16907810
N'-(2,4-dimethoxyphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40948022

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide (CID 40828601) is 2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)c1.
What is the InChIKey of 2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The InChIKey is UHKPGOYQPASXMH-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-26-12-6-7-18-15-19(8-10-21(18)26)22(27-13-4-5-14-27)17-25-32(28,29)24-16-20(30-2)9-11-23(24)31-3/h8-11,15-16,22,25H,4-7,12-14,17H2,1-3H3/t22-/m1/s1.
What are the key properties of 2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide has a molecular weight of 459.61 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide is sourced from PubChem (CID 40828601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).