N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylbenzenesulfonamide

C19H19BrN2O2S — CID 11452858

IUPACN-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCCc3c2[nH]c2ccc(Br)cc32)cc1
InChIInChI=1S/C19H19BrN2O2S/c1-12-5-8-14(9-6-12)25(23,24)22-18-4-2-3-15-16-11-13(20)7-10-17(16)21-19(15)18/h5-11,18,21-22H,2-4H2,1H3
InChIKeyRQJJJEPZUUJDOD-UHFFFAOYSA-N
MW419.34 g/mol
LogP4.59
Rot. Bonds3

About N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylbenzenesulfonamide

N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylbenzenesulfonamide (PubChem CID 11452858) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylbenzenesulfonamide
PubChem CID11452858
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC NameN-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCCc3c2[nH]c2ccc(Br)cc32)cc1
InChIInChI=1S/C19H19BrN2O2S/c1-12-5-8-14(9-6-12)25(23,24)22-18-4-2-3-15-16-11-13(20)7-10-17(16)21-19(15)18/h5-11,18,21-22H,2-4H2,1H3
InChIKeyRQJJJEPZUUJDOD-UHFFFAOYSA-N
XLogP4.59
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylbenzenesulfonamide (CID 11452858) is N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCCc3c2[nH]c2ccc(Br)cc32)cc1.
What is the InChIKey of N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylbenzenesulfonamide?
The InChIKey is RQJJJEPZUUJDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c1-12-5-8-14(9-6-12)25(23,24)22-18-4-2-3-15-16-11-13(20)7-10-17(16)21-19(15)18/h5-11,18,21-22H,2-4H2,1H3.
What are the key properties of N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylbenzenesulfonamide?
N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylbenzenesulfonamide has a molecular weight of 419.34 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 11452858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).