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

C16H13Cl3N2O2S — CID 1117505

IUPACN-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](c1c[nH]c2ccccc12)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C16H13Cl3N2O2S/c17-16(18,19)15(13-10-20-14-9-5-4-8-12(13)14)21-24(22,23)11-6-2-1-3-7-11/h1-10,15,20-21H/t15-/m0/s1
InChIKeyIAGKXBPVGZSOQX-HNNXBMFYSA-N
MW403.72 g/mol
LogP4.56
Rot. Bonds4

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

N-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide (PubChem CID 1117505) has the molecular formula C16H13Cl3N2O2S and a molecular weight of 403.72 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide
PubChem CID1117505
Molecular FormulaC16H13Cl3N2O2S
Molecular Weight403.72 g/mol
Exact Mass401.98
IUPAC NameN-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](c1c[nH]c2ccccc12)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C16H13Cl3N2O2S/c17-16(18,19)15(13-10-20-14-9-5-4-8-12(13)14)21-24(22,23)11-6-2-1-3-7-11/h1-10,15,20-21H/t15-/m0/s1
InChIKeyIAGKXBPVGZSOQX-HNNXBMFYSA-N
XLogP4.56
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.72
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2,2,2-trichloro-1-(5-fluoro-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 139004840
N-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 594210
N-(2,2,2-trichloro-1-phenylethyl)benzenesulfonamide
CID 11760285
4-chloro-N-[cyclopropyl(1H-indol-3-yl)methyl]benzenesulfonamide
CID 138992000
N-[(1S)-2,2,2-trichloro-1-thiophen-2-ylethyl]benzenesulfonamide
CID 1116511
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
1-chloro-1-(1H-indol-3-yl)-N-methylmethanamine
CID 116962085
N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 42994892
5-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzene-1,3-dicarboxylic acid
CID 42933242
N-[(2R)-2-(1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
CID 101158082
N-[(R)-(4-fluorophenyl)-(1H-indol-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 102181100
N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 41090894

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide (CID 1117505) is N-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide is O=S(=O)(N[C@@H](c1c[nH]c2ccccc12)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is IAGKXBPVGZSOQX-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O2S/c17-16(18,19)15(13-10-20-14-9-5-4-8-12(13)14)21-24(22,23)11-6-2-1-3-7-11/h1-10,15,20-21H/t15-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide?
N-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 403.72 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 1117505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).