3-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide

C18H16ClN3O2S3 — CID 154343535

IUPAC3-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
SMILESCCNS(=O)(=O)c1sccc1-c1cccc2cc(-c3ncc(CCl)s3)[nH]c12
InChIInChI=1S/C18H16ClN3O2S3/c1-2-21-27(23,24)18-14(6-7-25-18)13-5-3-4-11-8-15(22-16(11)13)17-20-10-12(9-19)26-17/h3-8,10,21-22H,2,9H2,1H3
InChIKeyJODZZFLIAISBOU-UHFFFAOYSA-N
MW438.00 g/mol
LogP5.06
Rot. Bonds6

About 3-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide

3-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide (PubChem CID 154343535) has the molecular formula C18H16ClN3O2S3 and a molecular weight of 438.00 g/mol. Its IUPAC name is 3-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide.

Molecular Properties

Compound Name3-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
PubChem CID154343535
Molecular FormulaC18H16ClN3O2S3
Molecular Weight438.00 g/mol
Exact Mass437.01
IUPAC Name3-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
SMILESCCNS(=O)(=O)c1sccc1-c1cccc2cc(-c3ncc(CCl)s3)[nH]c12
InChIInChI=1S/C18H16ClN3O2S3/c1-2-21-27(23,24)18-14(6-7-25-18)13-5-3-4-11-8-15(22-16(11)13)17-20-10-12(9-19)26-17/h3-8,10,21-22H,2,9H2,1H3
InChIKeyJODZZFLIAISBOU-UHFFFAOYSA-N
XLogP5.06
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.00
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]ethyl]thiophene-2-sulfonamide
CID 68667159
N-methyl-2-[5-(methylsulfonylmethyl)-1,3-thiazol-2-yl]-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
CID 126635143
1-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
CID 67487153
4-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67486856
N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
CID 59135733
N-hydroxysulfanyl-2-(5-propyl-1,3-thiazol-2-yl)-N-thiophen-2-yl-1H-indol-7-amine
CID 143310720
[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methanol
CID 126635131
methane;N-[2-[5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide
CID 162024047
N-(2-ethoxyethyl)-N-[2-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 59135880
2-[[2-[7-[methyl(thiophen-2-ylsulfanyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methylsulfanyl]acetamide
CID 126635053
N-[2-[5-[(4-acetylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-(1-ethoxyethyl)thiophene-2-sulfonamide
CID 67487249
3-bromo-N-ethylthiophene-2-sulfonamide
CID 61072476

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
The IUPAC name of 3-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide (CID 154343535) is 3-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide.
What is the SMILES notation for 3-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
The canonical SMILES for 3-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide is CCNS(=O)(=O)c1sccc1-c1cccc2cc(-c3ncc(CCl)s3)[nH]c12.
What is the InChIKey of 3-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
The InChIKey is JODZZFLIAISBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S3/c1-2-21-27(23,24)18-14(6-7-25-18)13-5-3-4-11-8-15(22-16(11)13)17-20-10-12(9-19)26-17/h3-8,10,21-22H,2,9H2,1H3.
What are the key properties of 3-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
3-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide has a molecular weight of 438.00 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide is sourced from PubChem (CID 154343535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).