1-[4-(3-bromoindol-1-yl)sulfonylphenyl]-N-methylmethanamine

C16H15BrN2O2S — CID 54220929

IUPAC1-[4-(3-bromoindol-1-yl)sulfonylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(S(=O)(=O)n2cc(Br)c3ccccc32)cc1
InChIInChI=1S/C16H15BrN2O2S/c1-18-10-12-6-8-13(9-7-12)22(20,21)19-11-15(17)14-4-2-3-5-16(14)19/h2-9,11,18H,10H2,1H3
InChIKeyQCNQFEWDPCGXBH-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.36
Rot. Bonds4

About 1-[4-(3-bromoindol-1-yl)sulfonylphenyl]-N-methylmethanamine

1-[4-(3-bromoindol-1-yl)sulfonylphenyl]-N-methylmethanamine (PubChem CID 54220929) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is 1-[4-(3-bromoindol-1-yl)sulfonylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(3-bromoindol-1-yl)sulfonylphenyl]-N-methylmethanamine
PubChem CID54220929
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC Name1-[4-(3-bromoindol-1-yl)sulfonylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(S(=O)(=O)n2cc(Br)c3ccccc32)cc1
InChIInChI=1S/C16H15BrN2O2S/c1-18-10-12-6-8-13(9-7-12)22(20,21)19-11-15(17)14-4-2-3-5-16(14)19/h2-9,11,18H,10H2,1H3
InChIKeyQCNQFEWDPCGXBH-UHFFFAOYSA-N
XLogP3.36
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromoindol-1-yl)sulfonylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(3-bromoindol-1-yl)sulfonylphenyl]-N-methylmethanamine (CID 54220929) is 1-[4-(3-bromoindol-1-yl)sulfonylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(3-bromoindol-1-yl)sulfonylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(3-bromoindol-1-yl)sulfonylphenyl]-N-methylmethanamine is CNCc1ccc(S(=O)(=O)n2cc(Br)c3ccccc32)cc1.
What is the InChIKey of 1-[4-(3-bromoindol-1-yl)sulfonylphenyl]-N-methylmethanamine?
The InChIKey is QCNQFEWDPCGXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c1-18-10-12-6-8-13(9-7-12)22(20,21)19-11-15(17)14-4-2-3-5-16(14)19/h2-9,11,18H,10H2,1H3.
What are the key properties of 1-[4-(3-bromoindol-1-yl)sulfonylphenyl]-N-methylmethanamine?
1-[4-(3-bromoindol-1-yl)sulfonylphenyl]-N-methylmethanamine has a molecular weight of 379.28 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromoindol-1-yl)sulfonylphenyl]-N-methylmethanamine is sourced from PubChem (CID 54220929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).