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

C24H33N3O3S — CID 40828642

IUPAC2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCC1
InChIInChI=1S/C24H33N3O3S/c1-18-8-11-23(30-3)24(15-18)31(28,29)25-17-22(27-13-4-5-14-27)20-9-10-21-19(16-20)7-6-12-26(21)2/h8-11,15-16,22,25H,4-7,12-14,17H2,1-3H3/t22-/m1/s1
InChIKeyHHCUPPSOKJSMIL-JOCHJYFZSA-N
MW443.61 g/mol
LogP3.50
Rot. Bonds7

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

2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide (PubChem CID 40828642) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
PubChem CID40828642
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCC1
InChIInChI=1S/C24H33N3O3S/c1-18-8-11-23(30-3)24(15-18)31(28,29)25-17-22(27-13-4-5-14-27)20-9-10-21-19(16-20)7-6-12-26(21)2/h8-11,15-16,22,25H,4-7,12-14,17H2,1-3H3/t22-/m1/s1
InChIKeyHHCUPPSOKJSMIL-JOCHJYFZSA-N
XLogP3.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-morpholin-4-ylethyl]benzenesulfonamide
CID 30578331
2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 40828601
2-methoxy-4,5-dimethyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30578352
3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 40828884
2,4-dimethyl-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 16907251
2,5-dimethoxy-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30578468
N'-(2-methoxy-5-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 41234158
4-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 16907906
N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]thiophene-2-sulfonamide
CID 16907404
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 30634002
2,4-dimethyl-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 30578732
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55352494

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide (CID 40828642) is 2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCC1.
What is the InChIKey of 2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The InChIKey is HHCUPPSOKJSMIL-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-18-8-11-23(30-3)24(15-18)31(28,29)25-17-22(27-13-4-5-14-27)20-9-10-21-19(16-20)7-6-12-26(21)2/h8-11,15-16,22,25H,4-7,12-14,17H2,1-3H3/t22-/m1/s1.
What are the key properties of 2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide has a molecular weight of 443.61 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide is sourced from PubChem (CID 40828642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).