2-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide

C21H23N3O3S2 — CID 141075227

IUPAC2-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCCc2ccccc2S(N)(=O)=O)s1
InChIInChI=1S/C21H23N3O3S2/c1-15-8-2-4-11-17(15)20(25)18-14-24-21(28-18)23-13-7-6-10-16-9-3-5-12-19(16)29(22,26)27/h2-5,8-9,11-12,14H,6-7,10,13H2,1H3,(H,23,24)(H2,22,26,27)
InChIKeyLWVYOVRWZWCSRT-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.76
Rot. Bonds9

About 2-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide

2-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide (PubChem CID 141075227) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide
PubChem CID141075227
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name2-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCCc2ccccc2S(N)(=O)=O)s1
InChIInChI=1S/C21H23N3O3S2/c1-15-8-2-4-11-17(15)20(25)18-14-24-21(28-18)23-13-7-6-10-16-9-3-5-12-19(16)29(22,26)27/h2-5,8-9,11-12,14H,6-7,10,13H2,1H3,(H,23,24)(H2,22,26,27)
InChIKeyLWVYOVRWZWCSRT-UHFFFAOYSA-N
XLogP3.76
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide?
The IUPAC name of 2-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide (CID 141075227) is 2-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide?
The canonical SMILES for 2-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide is Cc1ccccc1C(=O)c1cnc(NCCCCc2ccccc2S(N)(=O)=O)s1.
What is the InChIKey of 2-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide?
The InChIKey is LWVYOVRWZWCSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-15-8-2-4-11-17(15)20(25)18-14-24-21(28-18)23-13-7-6-10-16-9-3-5-12-19(16)29(22,26)27/h2-5,8-9,11-12,14H,6-7,10,13H2,1H3,(H,23,24)(H2,22,26,27).
What are the key properties of 2-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide?
2-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide has a molecular weight of 429.57 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]benzenesulfonamide is sourced from PubChem (CID 141075227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).