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

C17H14ClN3O2S3 — CID 57475969

IUPACN-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
SMILESCN(c1cccc2cc(-c3ncc(CCl)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C17H14ClN3O2S3/c1-21(26(22,23)15-6-3-7-24-15)14-5-2-4-11-8-13(20-16(11)14)17-19-10-12(9-18)25-17/h2-8,10,20H,9H2,1H3
InChIKeyCAMQDPCNFZEEQX-UHFFFAOYSA-N
MW423.97 g/mol
LogP4.92
Rot. Bonds5

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

N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide (PubChem CID 57475969) has the molecular formula C17H14ClN3O2S3 and a molecular weight of 423.97 g/mol. Its IUPAC name is N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
PubChem CID57475969
Molecular FormulaC17H14ClN3O2S3
Molecular Weight423.97 g/mol
Exact Mass422.99
IUPAC NameN-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
SMILESCN(c1cccc2cc(-c3ncc(CCl)s3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C17H14ClN3O2S3/c1-21(26(22,23)15-6-3-7-24-15)14-5-2-4-11-8-13(20-16(11)14)17-19-10-12(9-18)25-17/h2-8,10,20H,9H2,1H3
InChIKeyCAMQDPCNFZEEQX-UHFFFAOYSA-N
XLogP4.92
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 54.92
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-methylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide (CID 57475969) is N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide is CN(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-methylthiophene-2-sulfonamide?
The InChIKey is CAMQDPCNFZEEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S3/c1-21(26(22,23)15-6-3-7-24-15)14-5-2-4-11-8-13(20-16(11)14)17-19-10-12(9-18)25-17/h2-8,10,20H,9H2,1H3.
What are the key properties of N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide?
N-[2-[5-(chloromethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide has a molecular weight of 423.97 g/mol, XLogP of 4.92, 5 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-methylthiophene-2-sulfonamide is sourced from PubChem (CID 57475969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).