2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide

C21H26ClFN2O4S2 — CID 43060845

IUPAC2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCCCOc1ccc(F)cc1
InChIInChI=1S/C21H26ClFN2O4S2/c1-30-15-12-20(25-31(27,28)19-10-4-16(22)5-11-19)21(26)24-13-2-3-14-29-18-8-6-17(23)7-9-18/h4-11,20,25H,2-3,12-15H2,1H3,(H,24,26)
InChIKeyZDBUHOREQPEBFS-UHFFFAOYSA-N
MW489.03 g/mol
LogP3.85
Rot. Bonds13

About 2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide

2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide (PubChem CID 43060845) has the molecular formula C21H26ClFN2O4S2 and a molecular weight of 489.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide
PubChem CID43060845
Molecular FormulaC21H26ClFN2O4S2
Molecular Weight489.03 g/mol
Exact Mass488.10
IUPAC Name2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCCCOc1ccc(F)cc1
InChIInChI=1S/C21H26ClFN2O4S2/c1-30-15-12-20(25-31(27,28)19-10-4-16(22)5-11-19)21(26)24-13-2-3-14-29-18-8-6-17(23)7-9-18/h4-11,20,25H,2-3,12-15H2,1H3,(H,24,26)
InChIKeyZDBUHOREQPEBFS-UHFFFAOYSA-N
XLogP3.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.03
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)sulfonylamino]-N-[2-(4-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 24551133
2-[(4-chlorophenyl)sulfonylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 24575316
N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55863608
N-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55724599
N-(3-butoxypropyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46652731
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5055809
2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanyl-N-pentylbutanamide
CID 43002628
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
4-[[1-[4-(4-fluorophenoxy)butylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide
CID 71848474
4-[[(2R)-1-[4-(4-fluorophenoxy)butylamino]-1-oxopropan-2-yl]sulfamoyl]benzamide
CID 97000634
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanyl-N-(2-quinolin-8-ylethyl)butanamide
CID 25496619

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide (CID 43060845) is 2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCCCOc1ccc(F)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide?
The InChIKey is ZDBUHOREQPEBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O4S2/c1-30-15-12-20(25-31(27,28)19-10-4-16(22)5-11-19)21(26)24-13-2-3-14-29-18-8-6-17(23)7-9-18/h4-11,20,25H,2-3,12-15H2,1H3,(H,24,26).
What are the key properties of 2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide?
2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide has a molecular weight of 489.03 g/mol, XLogP of 3.85, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 43060845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).