6-bromo-N,N-dimethyl-9-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine

C20H18BrF3N2O2S — CID 71456944

IUPAC6-bromo-N,N-dimethyl-9-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine
SMILESCN(C)C1CCc2c(c3cc(Br)ccc3n2S(=O)(=O)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C20H18BrF3N2O2S/c1-25(2)12-4-7-17-14(10-12)13-9-11(21)3-6-16(13)26(17)29(27,28)18-8-5-15(22)19(23)20(18)24/h3,5-6,8-9,12H,4,7,10H2,1-2H3
InChIKeyBYYSKUBHHAVRPY-UHFFFAOYSA-N
MW487.34 g/mol
LogP4.48
Rot. Bonds3

About 6-bromo-N,N-dimethyl-9-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine

6-bromo-N,N-dimethyl-9-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine (PubChem CID 71456944) has the molecular formula C20H18BrF3N2O2S and a molecular weight of 487.34 g/mol. Its IUPAC name is 6-bromo-N,N-dimethyl-9-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine.

Molecular Properties

Compound Name6-bromo-N,N-dimethyl-9-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine
PubChem CID71456944
Molecular FormulaC20H18BrF3N2O2S
Molecular Weight487.34 g/mol
Exact Mass486.02
IUPAC Name6-bromo-N,N-dimethyl-9-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine
SMILESCN(C)C1CCc2c(c3cc(Br)ccc3n2S(=O)(=O)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C20H18BrF3N2O2S/c1-25(2)12-4-7-17-14(10-12)13-9-11(21)3-6-16(13)26(17)29(27,28)18-8-5-15(22)19(23)20(18)24/h3,5-6,8-9,12H,4,7,10H2,1-2H3
InChIKeyBYYSKUBHHAVRPY-UHFFFAOYSA-N
XLogP4.48
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N,N-dimethyl-9-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine?
The IUPAC name of 6-bromo-N,N-dimethyl-9-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine (CID 71456944) is 6-bromo-N,N-dimethyl-9-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine.
What is the SMILES notation for 6-bromo-N,N-dimethyl-9-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine?
The canonical SMILES for 6-bromo-N,N-dimethyl-9-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine is CN(C)C1CCc2c(c3cc(Br)ccc3n2S(=O)(=O)c2ccc(F)c(F)c2F)C1.
What is the InChIKey of 6-bromo-N,N-dimethyl-9-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine?
The InChIKey is BYYSKUBHHAVRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N2O2S/c1-25(2)12-4-7-17-14(10-12)13-9-11(21)3-6-16(13)26(17)29(27,28)18-8-5-15(22)19(23)20(18)24/h3,5-6,8-9,12H,4,7,10H2,1-2H3.
What are the key properties of 6-bromo-N,N-dimethyl-9-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine?
6-bromo-N,N-dimethyl-9-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine has a molecular weight of 487.34 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N,N-dimethyl-9-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine is sourced from PubChem (CID 71456944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).