4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-N-[2-(2-propoxyethoxy)ethyl]benzenesulfonamide

About 4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-N-[2-(2-propoxyethoxy)ethyl]benzenesulfonamide

4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-N-[2-(2-propoxyethoxy)ethyl]benzenesulfonamide (PubChem CID 165164574) has the molecular formula C25H35ClN2O6S and a molecular weight of 527.08 g/mol. Its IUPAC name is 4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-N-[2-(2-propoxyethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name	4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-N-[2-(2-propoxyethoxy)ethyl]benzenesulfonamide
PubChem CID	165164574
Molecular Formula	C25H35ClN2O6S
Molecular Weight	527.08 g/mol
Exact Mass	526.19
IUPAC Name	4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-N-[2-(2-propoxyethoxy)ethyl]benzenesulfonamide
SMILES	CCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(OC)c3C[C@@H]2N(C)C)cc1
InChI	InChI=1S/C25H35ClN2O6S/c1-5-11-32-13-14-33-12-10-27-35(29,30)20-8-6-19(7-9-20)34-25-22-15-18(26)16-24(31-4)21(22)17-23(25)28(2)3/h6-9,15-16,23,25,27H,5,10-14,17H2,1-4H3/t23-,25-/m0/s1
InChIKey	BYVBONLCOKGBII-ZCYQVOJMSA-N
XLogP	3.68
TPSA	86.33 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.08
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-N-[2-(2-propoxyethoxy)ethyl]benzenesulfonamide?

The IUPAC name of 4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-N-[2-(2-propoxyethoxy)ethyl]benzenesulfonamide (CID 165164574) is 4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-N-[2-(2-propoxyethoxy)ethyl]benzenesulfonamide.

What is the SMILES notation for 4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-N-[2-(2-propoxyethoxy)ethyl]benzenesulfonamide?

The canonical SMILES for 4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-N-[2-(2-propoxyethoxy)ethyl]benzenesulfonamide is CCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(OC)c3C[C@@H]2N(C)C)cc1.

What is the InChIKey of 4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-N-[2-(2-propoxyethoxy)ethyl]benzenesulfonamide?

The InChIKey is BYVBONLCOKGBII-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H35ClN2O6S/c1-5-11-32-13-14-33-12-10-27-35(29,30)20-8-6-19(7-9-20)34-25-22-15-18(26)16-24(31-4)21(22)17-23(25)28(2)3/h6-9,15-16,23,25,27H,5,10-14,17H2,1-4H3/t23-,25-/m0/s1.

What are the key properties of 4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-N-[2-(2-propoxyethoxy)ethyl]benzenesulfonamide?

4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-N-[2-(2-propoxyethoxy)ethyl]benzenesulfonamide has a molecular weight of 527.08 g/mol, XLogP of 3.68, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,2S)-6-chloro-2-(dimethylamino)-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-N-[2-(2-propoxyethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 165164574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).