2-[2-(benzenesulfonyl)-1-methoxypropan-2-yl]-6-chloro-2,3,4,9-tetrahydro-1H-carbazole

C22H24ClNO3S — CID 11384542

IUPAC2-[2-(benzenesulfonyl)-1-methoxypropan-2-yl]-6-chloro-2,3,4,9-tetrahydro-1H-carbazole
SMILESCOCC(C)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24ClNO3S/c1-22(14-27-2,28(25,26)17-6-4-3-5-7-17)15-8-10-18-19-13-16(23)9-11-20(19)24-21(18)12-15/h3-7,9,11,13,15,24H,8,10,12,14H2,1-2H3
InChIKeyRRFFAESVDVAGHZ-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.81
Rot. Bonds5

About 2-[2-(benzenesulfonyl)-1-methoxypropan-2-yl]-6-chloro-2,3,4,9-tetrahydro-1H-carbazole

2-[2-(benzenesulfonyl)-1-methoxypropan-2-yl]-6-chloro-2,3,4,9-tetrahydro-1H-carbazole (PubChem CID 11384542) has the molecular formula C22H24ClNO3S and a molecular weight of 417.96 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)-1-methoxypropan-2-yl]-6-chloro-2,3,4,9-tetrahydro-1H-carbazole.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)-1-methoxypropan-2-yl]-6-chloro-2,3,4,9-tetrahydro-1H-carbazole
PubChem CID11384542
Molecular FormulaC22H24ClNO3S
Molecular Weight417.96 g/mol
Exact Mass417.12
IUPAC Name2-[2-(benzenesulfonyl)-1-methoxypropan-2-yl]-6-chloro-2,3,4,9-tetrahydro-1H-carbazole
SMILESCOCC(C)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24ClNO3S/c1-22(14-27-2,28(25,26)17-6-4-3-5-7-17)15-8-10-18-19-13-16(23)9-11-20(19)24-21(18)12-15/h3-7,9,11,13,15,24H,8,10,12,14H2,1-2H3
InChIKeyRRFFAESVDVAGHZ-UHFFFAOYSA-N
XLogP4.81
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)-1-methoxypropan-2-yl]-6-chloro-2,3,4,9-tetrahydro-1H-carbazole?
The IUPAC name of 2-[2-(benzenesulfonyl)-1-methoxypropan-2-yl]-6-chloro-2,3,4,9-tetrahydro-1H-carbazole (CID 11384542) is 2-[2-(benzenesulfonyl)-1-methoxypropan-2-yl]-6-chloro-2,3,4,9-tetrahydro-1H-carbazole.
What is the SMILES notation for 2-[2-(benzenesulfonyl)-1-methoxypropan-2-yl]-6-chloro-2,3,4,9-tetrahydro-1H-carbazole?
The canonical SMILES for 2-[2-(benzenesulfonyl)-1-methoxypropan-2-yl]-6-chloro-2,3,4,9-tetrahydro-1H-carbazole is COCC(C)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)-1-methoxypropan-2-yl]-6-chloro-2,3,4,9-tetrahydro-1H-carbazole?
The InChIKey is RRFFAESVDVAGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO3S/c1-22(14-27-2,28(25,26)17-6-4-3-5-7-17)15-8-10-18-19-13-16(23)9-11-20(19)24-21(18)12-15/h3-7,9,11,13,15,24H,8,10,12,14H2,1-2H3.
What are the key properties of 2-[2-(benzenesulfonyl)-1-methoxypropan-2-yl]-6-chloro-2,3,4,9-tetrahydro-1H-carbazole?
2-[2-(benzenesulfonyl)-1-methoxypropan-2-yl]-6-chloro-2,3,4,9-tetrahydro-1H-carbazole has a molecular weight of 417.96 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)-1-methoxypropan-2-yl]-6-chloro-2,3,4,9-tetrahydro-1H-carbazole is sourced from PubChem (CID 11384542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).