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

C22H22F3N3O4S2 — CID 23442630

IUPACN-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C22H22F3N3O4S2/c1-15-6-2-3-7-18(15)20(29)19-14-27-21(33-19)26-12-4-5-13-28-34(30,31)17-10-8-16(9-11-17)32-22(23,24)25/h2-3,6-11,14,28H,4-5,12-13H2,1H3,(H,26,27)
InChIKeyMSJIYZHSQNUEDZ-UHFFFAOYSA-N
MW513.56 g/mol
LogP4.75
Rot. Bonds11

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

N-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 23442630) has the molecular formula C22H22F3N3O4S2 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID23442630
Molecular FormulaC22H22F3N3O4S2
Molecular Weight513.56 g/mol
Exact Mass513.10
IUPAC NameN-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C22H22F3N3O4S2/c1-15-6-2-3-7-18(15)20(29)19-14-27-21(33-19)26-12-4-5-13-28-34(30,31)17-10-8-16(9-11-17)32-22(23,24)25/h2-3,6-11,14,28H,4-5,12-13H2,1H3,(H,26,27)
InChIKeyMSJIYZHSQNUEDZ-UHFFFAOYSA-N
XLogP4.75
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 54.75
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-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 23442630) is N-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]-4-(trifluoromethoxy)benzenesulfonamide is Cc1ccccc1C(=O)c1cnc(NCCCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of N-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is MSJIYZHSQNUEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S2/c1-15-6-2-3-7-18(15)20(29)19-14-27-21(33-19)26-12-4-5-13-28-34(30,31)17-10-8-16(9-11-17)32-22(23,24)25/h2-3,6-11,14,28H,4-5,12-13H2,1H3,(H,26,27).
What are the key properties of N-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 513.56 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 23442630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).