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

C22H25N3O5S2 — CID 23442776

IUPAC2,5-dimethoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCCCNc2ncc(C(=O)c3ccccc3C)s2)c1
InChIInChI=1S/C22H25N3O5S2/c1-15-7-4-5-8-17(15)21(26)19-14-24-22(31-19)23-11-6-12-25-32(27,28)20-13-16(29-2)9-10-18(20)30-3/h4-5,7-10,13-14,25H,6,11-12H2,1-3H3,(H,23,24)
InChIKeyYLEQEZRAROTJCG-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.48
Rot. Bonds11

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

2,5-dimethoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 23442776) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2,5-dimethoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
PubChem CID23442776
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC Name2,5-dimethoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCCCNc2ncc(C(=O)c3ccccc3C)s2)c1
InChIInChI=1S/C22H25N3O5S2/c1-15-7-4-5-8-17(15)21(26)19-14-24-22(31-19)23-11-6-12-25-32(27,28)20-13-16(29-2)9-10-18(20)30-3/h4-5,7-10,13-14,25H,6,11-12H2,1-3H3,(H,23,24)
InChIKeyYLEQEZRAROTJCG-UHFFFAOYSA-N
XLogP3.48
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2,5-dimethoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide (CID 23442776) is 2,5-dimethoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCCCNc2ncc(C(=O)c3ccccc3C)s2)c1.
What is the InChIKey of 2,5-dimethoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is YLEQEZRAROTJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-15-7-4-5-8-17(15)21(26)19-14-24-22(31-19)23-11-6-12-25-32(27,28)20-13-16(29-2)9-10-18(20)30-3/h4-5,7-10,13-14,25H,6,11-12H2,1-3H3,(H,23,24).
What are the key properties of 2,5-dimethoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
2,5-dimethoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 475.59 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 23442776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).