N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide

C19H18ClN3O2S3 — CID 59135733

IUPACN-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
SMILESCCN(c1ccc(C)c2cc(-c3ncc(CCl)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C19H18ClN3O2S3/c1-3-23(28(24,25)17-5-4-8-26-17)16-7-6-12(2)14-9-15(22-18(14)16)19-21-11-13(10-20)27-19/h4-9,11,22H,3,10H2,1-2H3
InChIKeyUQDWLANFBQSZID-UHFFFAOYSA-N
MW452.03 g/mol
LogP5.62
Rot. Bonds6

About N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide

N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide (PubChem CID 59135733) has the molecular formula C19H18ClN3O2S3 and a molecular weight of 452.03 g/mol. Its IUPAC name is N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
PubChem CID59135733
Molecular FormulaC19H18ClN3O2S3
Molecular Weight452.03 g/mol
Exact Mass451.02
IUPAC NameN-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide
SMILESCCN(c1ccc(C)c2cc(-c3ncc(CCl)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C19H18ClN3O2S3/c1-3-23(28(24,25)17-5-4-8-26-17)16-7-6-12(2)14-9-15(22-18(14)16)19-21-11-13(10-20)27-19/h4-9,11,22H,3,10H2,1-2H3
InChIKeyUQDWLANFBQSZID-UHFFFAOYSA-N
XLogP5.62
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.03
LogP ≤ 55.62
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]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide (CID 59135733) is N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide is CCN(c1ccc(C)c2cc(-c3ncc(CCl)s3)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
The InChIKey is UQDWLANFBQSZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S3/c1-3-23(28(24,25)17-5-4-8-26-17)16-7-6-12(2)14-9-15(22-18(14)16)19-21-11-13(10-20)27-19/h4-9,11,22H,3,10H2,1-2H3.
What are the key properties of N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide?
N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide has a molecular weight of 452.03 g/mol, XLogP of 5.62, 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]-4-methyl-1H-indol-7-yl]-N-ethylthiophene-2-sulfonamide is sourced from PubChem (CID 59135733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).