2,5-dibromo-3,6-dichloro-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide

C17H14Br2Cl2N2O2S — CID 10325022

IUPAC2,5-dibromo-3,6-dichloro-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide
SMILESCC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(Cl)c(Br)cc(Cl)c1Br
InChIInChI=1S/C17H14Br2Cl2N2O2S/c1-9(6-10-8-22-14-5-3-2-4-11(10)14)23-26(24,25)17-15(19)13(20)7-12(18)16(17)21/h2-5,7-9,22-23H,6H2,1H3
InChIKeyCCXGFIDVFYWBJM-UHFFFAOYSA-N
MW541.09 g/mol
LogP5.91
Rot. Bonds5

About 2,5-dibromo-3,6-dichloro-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide

2,5-dibromo-3,6-dichloro-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide (PubChem CID 10325022) has the molecular formula C17H14Br2Cl2N2O2S and a molecular weight of 541.09 g/mol. Its IUPAC name is 2,5-dibromo-3,6-dichloro-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-3,6-dichloro-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide
PubChem CID10325022
Molecular FormulaC17H14Br2Cl2N2O2S
Molecular Weight541.09 g/mol
Exact Mass537.85
IUPAC Name2,5-dibromo-3,6-dichloro-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide
SMILESCC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(Cl)c(Br)cc(Cl)c1Br
InChIInChI=1S/C17H14Br2Cl2N2O2S/c1-9(6-10-8-22-14-5-3-2-4-11(10)14)23-26(24,25)17-15(19)13(20)7-12(18)16(17)21/h2-5,7-9,22-23H,6H2,1H3
InChIKeyCCXGFIDVFYWBJM-UHFFFAOYSA-N
XLogP5.91
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.09
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3,6-dichloro-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-3,6-dichloro-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide (CID 10325022) is 2,5-dibromo-3,6-dichloro-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-3,6-dichloro-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-3,6-dichloro-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide is CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(Cl)c(Br)cc(Cl)c1Br.
What is the InChIKey of 2,5-dibromo-3,6-dichloro-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide?
The InChIKey is CCXGFIDVFYWBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2Cl2N2O2S/c1-9(6-10-8-22-14-5-3-2-4-11(10)14)23-26(24,25)17-15(19)13(20)7-12(18)16(17)21/h2-5,7-9,22-23H,6H2,1H3.
What are the key properties of 2,5-dibromo-3,6-dichloro-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide?
2,5-dibromo-3,6-dichloro-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide has a molecular weight of 541.09 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3,6-dichloro-N-[1-(1H-indol-3-yl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 10325022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).