N-[4-chloro-2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide

C17H14ClN3O3S3 — CID 11948702

IUPACN-[4-chloro-2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
SMILESCN(c1ccc(Cl)c2cc(-c3ncc(CO)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C17H14ClN3O3S3/c1-21(27(23,24)15-3-2-6-25-15)14-5-4-12(18)11-7-13(20-16(11)14)17-19-8-10(9-22)26-17/h2-8,20,22H,9H2,1H3
InChIKeyNHOPOKJIJFDLTD-UHFFFAOYSA-N
MW439.97 g/mol
LogP4.32
Rot. Bonds5

About N-[4-chloro-2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide

N-[4-chloro-2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide (PubChem CID 11948702) has the molecular formula C17H14ClN3O3S3 and a molecular weight of 439.97 g/mol. Its IUPAC name is N-[4-chloro-2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
PubChem CID11948702
Molecular FormulaC17H14ClN3O3S3
Molecular Weight439.97 g/mol
Exact Mass438.99
IUPAC NameN-[4-chloro-2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
SMILESCN(c1ccc(Cl)c2cc(-c3ncc(CO)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C17H14ClN3O3S3/c1-21(27(23,24)15-3-2-6-25-15)14-5-4-12(18)11-7-13(20-16(11)14)17-19-8-10(9-22)26-17/h2-8,20,22H,9H2,1H3
InChIKeyNHOPOKJIJFDLTD-UHFFFAOYSA-N
XLogP4.32
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[4-chloro-2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide (CID 11948702) is N-[4-chloro-2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[4-chloro-2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[4-chloro-2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide is CN(c1ccc(Cl)c2cc(-c3ncc(CO)s3)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[4-chloro-2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide?
The InChIKey is NHOPOKJIJFDLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S3/c1-21(27(23,24)15-3-2-6-25-15)14-5-4-12(18)11-7-13(20-16(11)14)17-19-8-10(9-22)26-17/h2-8,20,22H,9H2,1H3.
What are the key properties of N-[4-chloro-2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide?
N-[4-chloro-2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide has a molecular weight of 439.97 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 11948702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).