2-[3-(2-bromophenyl)sulfonyl-2,6-dimethyl-3H-inden-1-yl]-N,N-dimethylethanamine

C21H24BrNO2S — CID 11647724

IUPAC2-[3-(2-bromophenyl)sulfonyl-2,6-dimethyl-3H-inden-1-yl]-N,N-dimethylethanamine
SMILESCC1=C(CCN(C)C)c2cc(C)ccc2C1S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C21H24BrNO2S/c1-14-9-10-17-18(13-14)16(11-12-23(3)4)15(2)21(17)26(24,25)20-8-6-5-7-19(20)22/h5-10,13,21H,11-12H2,1-4H3
InChIKeyIPQXOPCJOASLAW-UHFFFAOYSA-N
MW434.40 g/mol
LogP5.01
Rot. Bonds5

About 2-[3-(2-bromophenyl)sulfonyl-2,6-dimethyl-3H-inden-1-yl]-N,N-dimethylethanamine

2-[3-(2-bromophenyl)sulfonyl-2,6-dimethyl-3H-inden-1-yl]-N,N-dimethylethanamine (PubChem CID 11647724) has the molecular formula C21H24BrNO2S and a molecular weight of 434.40 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)sulfonyl-2,6-dimethyl-3H-inden-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)sulfonyl-2,6-dimethyl-3H-inden-1-yl]-N,N-dimethylethanamine
PubChem CID11647724
Molecular FormulaC21H24BrNO2S
Molecular Weight434.40 g/mol
Exact Mass433.07
IUPAC Name2-[3-(2-bromophenyl)sulfonyl-2,6-dimethyl-3H-inden-1-yl]-N,N-dimethylethanamine
SMILESCC1=C(CCN(C)C)c2cc(C)ccc2C1S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C21H24BrNO2S/c1-14-9-10-17-18(13-14)16(11-12-23(3)4)15(2)21(17)26(24,25)20-8-6-5-7-19(20)22/h5-10,13,21H,11-12H2,1-4H3
InChIKeyIPQXOPCJOASLAW-UHFFFAOYSA-N
XLogP5.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)sulfonyl-2,6-dimethyl-3H-inden-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-(2-bromophenyl)sulfonyl-2,6-dimethyl-3H-inden-1-yl]-N,N-dimethylethanamine (CID 11647724) is 2-[3-(2-bromophenyl)sulfonyl-2,6-dimethyl-3H-inden-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-(2-bromophenyl)sulfonyl-2,6-dimethyl-3H-inden-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-(2-bromophenyl)sulfonyl-2,6-dimethyl-3H-inden-1-yl]-N,N-dimethylethanamine is CC1=C(CCN(C)C)c2cc(C)ccc2C1S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-[3-(2-bromophenyl)sulfonyl-2,6-dimethyl-3H-inden-1-yl]-N,N-dimethylethanamine?
The InChIKey is IPQXOPCJOASLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO2S/c1-14-9-10-17-18(13-14)16(11-12-23(3)4)15(2)21(17)26(24,25)20-8-6-5-7-19(20)22/h5-10,13,21H,11-12H2,1-4H3.
What are the key properties of 2-[3-(2-bromophenyl)sulfonyl-2,6-dimethyl-3H-inden-1-yl]-N,N-dimethylethanamine?
2-[3-(2-bromophenyl)sulfonyl-2,6-dimethyl-3H-inden-1-yl]-N,N-dimethylethanamine has a molecular weight of 434.40 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)sulfonyl-2,6-dimethyl-3H-inden-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 11647724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).