N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide

C23H31Cl2N3O5S — CID 139299353

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
SMILESCN(C)C1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCN)cc1
InChIInChI=1S/C23H31Cl2N3O5S/c1-28(2)22-15-19-20(13-16(24)14-21(19)25)23(22)33-17-3-5-18(6-4-17)34(29,30)27-8-10-32-12-11-31-9-7-26/h3-6,13-14,22-23,27H,7-12,15,26H2,1-2H3/t22?,23-/m0/s1
InChIKeyILZPPCGQLNENLQ-WCSIJFPASA-N
MW532.49 g/mol
LogP2.87
Rot. Bonds13

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide (PubChem CID 139299353) has the molecular formula C23H31Cl2N3O5S and a molecular weight of 532.49 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
PubChem CID139299353
Molecular FormulaC23H31Cl2N3O5S
Molecular Weight532.49 g/mol
Exact Mass531.14
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
SMILESCN(C)C1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCN)cc1
InChIInChI=1S/C23H31Cl2N3O5S/c1-28(2)22-15-19-20(13-16(24)14-21(19)25)23(22)33-17-3-5-18(6-4-17)34(29,30)27-8-10-32-12-11-31-9-7-26/h3-6,13-14,22-23,27H,7-12,15,26H2,1-2H3/t22?,23-/m0/s1
InChIKeyILZPPCGQLNENLQ-WCSIJFPASA-N
XLogP2.87
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide (CID 139299353) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide is CN(C)C1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCN)cc1.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?
The InChIKey is ILZPPCGQLNENLQ-WCSIJFPASA-N. The full InChI is InChI=1S/C23H31Cl2N3O5S/c1-28(2)22-15-19-20(13-16(24)14-21(19)25)23(22)33-17-3-5-18(6-4-17)34(29,30)27-8-10-32-12-11-31-9-7-26/h3-6,13-14,22-23,27H,7-12,15,26H2,1-2H3/t22?,23-/m0/s1.
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide has a molecular weight of 532.49 g/mol, XLogP of 2.87, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide is sourced from PubChem (CID 139299353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).