N-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide

C17H15Cl3N2O2S — CID 594210

IUPACN-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
SMILESCc1[nH]c2ccccc2c1C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H15Cl3N2O2S/c1-11-15(13-9-5-6-10-14(13)21-11)16(17(18,19)20)22-25(23,24)12-7-3-2-4-8-12/h2-10,16,21-22H,1H3
InChIKeyDQHOILISLFJVTD-UHFFFAOYSA-N
MW417.75 g/mol
LogP4.87
Rot. Bonds4

About N-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide

N-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide (PubChem CID 594210) has the molecular formula C17H15Cl3N2O2S and a molecular weight of 417.75 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
PubChem CID594210
Molecular FormulaC17H15Cl3N2O2S
Molecular Weight417.75 g/mol
Exact Mass415.99
IUPAC NameN-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
SMILESCc1[nH]c2ccccc2c1C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H15Cl3N2O2S/c1-11-15(13-9-5-6-10-14(13)21-11)16(17(18,19)20)22-25(23,24)12-7-3-2-4-8-12/h2-10,16,21-22H,1H3
InChIKeyDQHOILISLFJVTD-UHFFFAOYSA-N
XLogP4.87
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.75
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 1117505
N-(2,2,2-trichloro-1-phenylethyl)benzenesulfonamide
CID 11760285
N-[2-methyl-2-(2-methyl-1H-indol-3-yl)propyl]benzenesulfonamide
CID 113085726
N-[phenyl-(2-phenyl-1H-indol-3-yl)methyl]benzenesulfonamide
CID 118908821
N-[(1S)-2,2,2-trichloro-1-thiophen-2-ylethyl]benzenesulfonamide
CID 1116511
N-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide
CID 1037783
N-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 1252396
(1S)-2,2-dimethyl-1-(2-methyl-1H-indol-3-yl)propan-1-amine
CID 131384165
dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266
2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 70231951
3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole
CID 56954897
2-methyl-1H-indole-3-sulfonic acid
CID 54301014

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide (CID 594210) is N-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide is Cc1[nH]c2ccccc2c1C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is DQHOILISLFJVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3N2O2S/c1-11-15(13-9-5-6-10-14(13)21-11)16(17(18,19)20)22-25(23,24)12-7-3-2-4-8-12/h2-10,16,21-22H,1H3.
What are the key properties of N-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide?
N-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 417.75 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 594210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).