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

C18H16ClN3O2S3 — CID 57476062

IUPACN-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
SMILESCCN(c1cccc2cc(-c3ncc(CCl)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C18H16ClN3O2S3/c1-2-22(27(23,24)16-7-4-8-25-16)15-6-3-5-12-9-14(21-17(12)15)18-20-11-13(10-19)26-18/h3-9,11,21H,2,10H2,1H3
InChIKeyUAJWCJNHDHCXDF-UHFFFAOYSA-N
MW438.00 g/mol
LogP5.31
Rot. Bonds6

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

N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide (PubChem CID 57476062) has the molecular formula C18H16ClN3O2S3 and a molecular weight of 438.00 g/mol. Its IUPAC name is N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
PubChem CID57476062
Molecular FormulaC18H16ClN3O2S3
Molecular Weight438.00 g/mol
Exact Mass437.01
IUPAC NameN-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
SMILESCCN(c1cccc2cc(-c3ncc(CCl)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C18H16ClN3O2S3/c1-2-22(27(23,24)16-7-4-8-25-16)15-6-3-5-12-9-14(21-17(12)15)18-20-11-13(10-19)26-18/h3-9,11,21H,2,10H2,1H3
InChIKeyUAJWCJNHDHCXDF-UHFFFAOYSA-N
XLogP5.31
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.00
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide (CID 57476062) is N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide is CCN(c1cccc2cc(-c3ncc(CCl)s3)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
The InChIKey is UAJWCJNHDHCXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S3/c1-2-22(27(23,24)16-7-4-8-25-16)15-6-3-5-12-9-14(21-17(12)15)18-20-11-13(10-19)26-18/h3-9,11,21H,2,10H2,1H3.
What are the key properties of N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
N-[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 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide is sourced from PubChem (CID 57476062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).