[(3R)-1-[(1R,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamic acid

About [(3R)-1-[(1R,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamic acid

[(3R)-1-[(1R,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamic acid (PubChem CID 118524147) has the molecular formula C27H36Cl2N4O7S and a molecular weight of 631.58 g/mol. Its IUPAC name is [(3R)-1-[(1R,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name	[(3R)-1-[(1R,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamic acid
PubChem CID	118524147
Molecular Formula	C27H36Cl2N4O7S
Molecular Weight	631.58 g/mol
Exact Mass	630.17
IUPAC Name	[(3R)-1-[(1R,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamic acid
SMILES	NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC[C@@H](NC(=O)O)C2)cc1
InChI	InChI=1S/C27H36Cl2N4O7S/c28-18-14-23-22(24(29)15-18)16-25(33-9-1-2-19(17-33)32-27(34)35)26(23)40-20-3-5-21(6-4-20)41(36,37)31-8-11-39-13-12-38-10-7-30/h3-6,14-15,19,25-26,31-32H,1-2,7-13,16-17,30H2,(H,34,35)/t19-,25+,26-/m1/s1
InChIKey	MYQFPNOARSNAGP-JSRBVGTNSA-N
XLogP	3.04
TPSA	152.45 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.58
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(1R,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamic acid?

The IUPAC name of [(3R)-1-[(1R,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamic acid (CID 118524147) is [(3R)-1-[(1R,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamic acid.

What is the SMILES notation for [(3R)-1-[(1R,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamic acid?

The canonical SMILES for [(3R)-1-[(1R,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamic acid is NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC[C@@H](NC(=O)O)C2)cc1.

What is the InChIKey of [(3R)-1-[(1R,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamic acid?

The InChIKey is MYQFPNOARSNAGP-JSRBVGTNSA-N. The full InChI is InChI=1S/C27H36Cl2N4O7S/c28-18-14-23-22(24(29)15-18)16-25(33-9-1-2-19(17-33)32-27(34)35)26(23)40-20-3-5-21(6-4-20)41(36,37)31-8-11-39-13-12-38-10-7-30/h3-6,14-15,19,25-26,31-32H,1-2,7-13,16-17,30H2,(H,34,35)/t19-,25+,26-/m1/s1.

What are the key properties of [(3R)-1-[(1R,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamic acid?

[(3R)-1-[(1R,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamic acid has a molecular weight of 631.58 g/mol, XLogP of 3.04, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(1R,2S)-1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 118524147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).