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

C21H23N3O4S2 — CID 23442542

IUPAC3-methoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)NCCCNc2ncc(C(=O)c3ccccc3C)s2)c1
InChIInChI=1S/C21H23N3O4S2/c1-15-7-3-4-10-18(15)20(25)19-14-23-21(29-19)22-11-6-12-24-30(26,27)17-9-5-8-16(13-17)28-2/h3-5,7-10,13-14,24H,6,11-12H2,1-2H3,(H,22,23)
InChIKeyMSEYOSOAMOYBBP-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.47
Rot. Bonds10

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

3-methoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 23442542) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-methoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
PubChem CID23442542
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name3-methoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)NCCCNc2ncc(C(=O)c3ccccc3C)s2)c1
InChIInChI=1S/C21H23N3O4S2/c1-15-7-3-4-10-18(15)20(25)19-14-23-21(29-19)22-11-6-12-24-30(26,27)17-9-5-8-16(13-17)28-2/h3-5,7-10,13-14,24H,6,11-12H2,1-2H3,(H,22,23)
InChIKeyMSEYOSOAMOYBBP-UHFFFAOYSA-N
XLogP3.47
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.47
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 3-methoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 3-methoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide (CID 23442542) is 3-methoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 3-methoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 3-methoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide is COc1cccc(S(=O)(=O)NCCCNc2ncc(C(=O)c3ccccc3C)s2)c1.
What is the InChIKey of 3-methoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is MSEYOSOAMOYBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-15-7-3-4-10-18(15)20(25)19-14-23-21(29-19)22-11-6-12-24-30(26,27)17-9-5-8-16(13-17)28-2/h3-5,7-10,13-14,24H,6,11-12H2,1-2H3,(H,22,23).
What are the key properties of 3-methoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
3-methoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 445.57 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 23442542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).