2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide

C18H22FN3O5S3 — CID 4833461

IUPAC2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H22FN3O5S3/c1-28-11-10-17(22-30(26,27)16-8-4-14(19)5-9-16)18(23)21-12-13-2-6-15(7-3-13)29(20,24)25/h2-9,17,22H,10-12H2,1H3,(H,21,23)(H2,20,24,25)
InChIKeyFIXPFWGSEGOUEM-UHFFFAOYSA-N
MW475.59 g/mol
LogP1.19
Rot. Bonds10

About 2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide

2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide (PubChem CID 4833461) has the molecular formula C18H22FN3O5S3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
PubChem CID4833461
Molecular FormulaC18H22FN3O5S3
Molecular Weight475.59 g/mol
Exact Mass475.07
IUPAC Name2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H22FN3O5S3/c1-28-11-10-17(22-30(26,27)16-8-4-14(19)5-9-16)18(23)21-12-13-2-6-15(7-3-13)29(20,24)25/h2-9,17,22H,10-12H2,1H3,(H,21,23)(H2,20,24,25)
InChIKeyFIXPFWGSEGOUEM-UHFFFAOYSA-N
XLogP1.19
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide?
The IUPAC name of 2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide (CID 4833461) is 2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide?
The canonical SMILES for 2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide is CSCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide?
The InChIKey is FIXPFWGSEGOUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O5S3/c1-28-11-10-17(22-30(26,27)16-8-4-14(19)5-9-16)18(23)21-12-13-2-6-15(7-3-13)29(20,24)25/h2-9,17,22H,10-12H2,1H3,(H,21,23)(H2,20,24,25).
What are the key properties of 2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide?
2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide has a molecular weight of 475.59 g/mol, XLogP of 1.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide is sourced from PubChem (CID 4833461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).