N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]thiophene-2-sulfonamide

C18H19N3O3S3 — CID 20616896

IUPACN-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]thiophene-2-sulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2cccs2)s1
InChIInChI=1S/C18H19N3O3S3/c1-13-6-2-3-7-14(13)17(22)15-12-20-18(26-15)19-9-5-10-21-27(23,24)16-8-4-11-25-16/h2-4,6-8,11-12,21H,5,9-10H2,1H3,(H,19,20)
InChIKeyYFZMRHFEVGODEE-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.52
Rot. Bonds9

About N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]thiophene-2-sulfonamide

N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]thiophene-2-sulfonamide (PubChem CID 20616896) has the molecular formula C18H19N3O3S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]thiophene-2-sulfonamide
PubChem CID20616896
Molecular FormulaC18H19N3O3S3
Molecular Weight421.57 g/mol
Exact Mass421.06
IUPAC NameN-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]thiophene-2-sulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2cccs2)s1
InChIInChI=1S/C18H19N3O3S3/c1-13-6-2-3-7-14(13)17(22)15-12-20-18(26-15)19-9-5-10-21-27(23,24)16-8-4-11-25-16/h2-4,6-8,11-12,21H,5,9-10H2,1H3,(H,19,20)
InChIKeyYFZMRHFEVGODEE-UHFFFAOYSA-N
XLogP3.52
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]thiophene-2-sulfonamide (CID 20616896) is N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]thiophene-2-sulfonamide is Cc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2cccs2)s1.
What is the InChIKey of N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]thiophene-2-sulfonamide?
The InChIKey is YFZMRHFEVGODEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S3/c1-13-6-2-3-7-14(13)17(22)15-12-20-18(26-15)19-9-5-10-21-27(23,24)16-8-4-11-25-16/h2-4,6-8,11-12,21H,5,9-10H2,1H3,(H,19,20).
What are the key properties of N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]thiophene-2-sulfonamide?
N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]thiophene-2-sulfonamide has a molecular weight of 421.57 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]thiophene-2-sulfonamide is sourced from PubChem (CID 20616896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).