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

C22H25N3O4S2 — CID 23442592

IUPAC2-methoxy-5-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCCCNc1ncc(C(=O)c2ccccc2C)s1
InChIInChI=1S/C22H25N3O4S2/c1-15-9-10-18(29-3)20(13-15)31(27,28)25-12-6-11-23-22-24-14-19(30-22)21(26)17-8-5-4-7-16(17)2/h4-5,7-10,13-14,25H,6,11-12H2,1-3H3,(H,23,24)
InChIKeyBFGZPYGHAVNFFS-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.78
Rot. Bonds10

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

2-methoxy-5-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 23442592) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-methoxy-5-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
PubChem CID23442592
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name2-methoxy-5-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCCCNc1ncc(C(=O)c2ccccc2C)s1
InChIInChI=1S/C22H25N3O4S2/c1-15-9-10-18(29-3)20(13-15)31(27,28)25-12-6-11-23-22-24-14-19(30-22)21(26)17-8-5-4-7-16(17)2/h4-5,7-10,13-14,25H,6,11-12H2,1-3H3,(H,23,24)
InChIKeyBFGZPYGHAVNFFS-UHFFFAOYSA-N
XLogP3.78
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.78
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 2-methoxy-5-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-5-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide (CID 23442592) is 2-methoxy-5-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-5-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)NCCCNc1ncc(C(=O)c2ccccc2C)s1.
What is the InChIKey of 2-methoxy-5-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is BFGZPYGHAVNFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-15-9-10-18(29-3)20(13-15)31(27,28)25-12-6-11-23-22-24-14-19(30-22)21(26)17-8-5-4-7-16(17)2/h4-5,7-10,13-14,25H,6,11-12H2,1-3H3,(H,23,24).
What are the key properties of 2-methoxy-5-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
2-methoxy-5-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 459.59 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 23442592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).