N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide

C22H24N2O4S2 — CID 41180985

IUPACN-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2cccs2)N2CCc3ccccc32)c1
InChIInChI=1S/C22H24N2O4S2/c1-27-17-9-10-20(28-2)22(14-17)30(25,26)23-15-19(21-8-5-13-29-21)24-12-11-16-6-3-4-7-18(16)24/h3-10,13-14,19,23H,11-12,15H2,1-2H3/t19-/m0/s1
InChIKeyLETHIHQHJSVABE-IBGZPJMESA-N
MW444.58 g/mol
LogP3.85
Rot. Bonds8

About N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide

N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 41180985) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID41180985
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC NameN-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2cccs2)N2CCc3ccccc32)c1
InChIInChI=1S/C22H24N2O4S2/c1-27-17-9-10-20(28-2)22(14-17)30(25,26)23-15-19(21-8-5-13-29-21)24-12-11-16-6-3-4-7-18(16)24/h3-10,13-14,19,23H,11-12,15H2,1-2H3/t19-/m0/s1
InChIKeyLETHIHQHJSVABE-IBGZPJMESA-N
XLogP3.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide
CID 30717717
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,4-dimethoxybenzamide
CID 8613496
N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide
CID 18577734
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide
CID 30835834
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 7179487
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578235
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 41181049
N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-(3-methoxyphenyl)oxamide
CID 18577792
N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 41181009
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-(2-methoxyphenyl)oxamide
CID 7179549
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55352494
2,5-dimethoxy-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933016

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide (CID 41180985) is N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2cccs2)N2CCc3ccccc32)c1.
What is the InChIKey of N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is LETHIHQHJSVABE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-27-17-9-10-20(28-2)22(14-17)30(25,26)23-15-19(21-8-5-13-29-21)24-12-11-16-6-3-4-7-18(16)24/h3-10,13-14,19,23H,11-12,15H2,1-2H3/t19-/m0/s1.
What are the key properties of N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide?
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 444.58 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 41180985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).