butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate

C14H19ClFNO4S — CID 66827084

IUPACbutyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate
SMILESCCCCOC(=O)c1c(Cl)ccc(NS(=O)(=O)CCC)c1F
InChIInChI=1S/C14H19ClFNO4S/c1-3-5-8-21-14(18)12-10(15)6-7-11(13(12)16)17-22(19,20)9-4-2/h6-7,17H,3-5,8-9H2,1-2H3
InChIKeyKJLSXFFQSWLXKN-UHFFFAOYSA-N
MW351.83 g/mol
LogP3.59
Rot. Bonds8

About butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate

butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate (PubChem CID 66827084) has the molecular formula C14H19ClFNO4S and a molecular weight of 351.83 g/mol. Its IUPAC name is butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate.

Molecular Properties

Compound Namebutyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate
PubChem CID66827084
Molecular FormulaC14H19ClFNO4S
Molecular Weight351.83 g/mol
Exact Mass351.07
IUPAC Namebutyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate
SMILESCCCCOC(=O)c1c(Cl)ccc(NS(=O)(=O)CCC)c1F
InChIInChI=1S/C14H19ClFNO4S/c1-3-5-8-21-14(18)12-10(15)6-7-11(13(12)16)17-22(19,20)9-4-2/h6-7,17H,3-5,8-9H2,1-2H3
InChIKeyKJLSXFFQSWLXKN-UHFFFAOYSA-N
XLogP3.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-3-(pentylsulfonylamino)benzoic acid
CID 135240282
benzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl carbonochloridate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;propane-1-sulfonyl chloride
CID 158128282
butyl 3-amino-2,6-difluorobenzoate
CID 70315596
ethyl 3-amino-6-chloro-2-fluorobenzoate
CID 59418461
N-(2-chloro-4-fluorophenyl)propane-1-sulfonamide
CID 60640751
butyl 4-chloro-3-fluorobenzoate
CID 107989502
N-[6-(butan-2-ylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide
CID 126647700
N-(4-chloro-2-fluorophenyl)propane-1-sulfonamide
CID 60640735
N-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 71537325
6-fluoro-2-methoxy-3-(propylsulfonylamino)benzamide
CID 71207999
benzyl 4-chloro-2-fluoro-3-(propylsulfonylamino)benzoate
CID 67379040
butyl 3-chloro-4-fluorobenzoate
CID 79020284

Frequently Asked Questions

What is the IUPAC name of butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate?
The IUPAC name of butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate (CID 66827084) is butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate.
What is the SMILES notation for butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate?
The canonical SMILES for butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate is CCCCOC(=O)c1c(Cl)ccc(NS(=O)(=O)CCC)c1F.
What is the InChIKey of butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate?
The InChIKey is KJLSXFFQSWLXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO4S/c1-3-5-8-21-14(18)12-10(15)6-7-11(13(12)16)17-22(19,20)9-4-2/h6-7,17H,3-5,8-9H2,1-2H3.
What are the key properties of butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate?
butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate has a molecular weight of 351.83 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate is sourced from PubChem (CID 66827084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).