N-(3-chloro-5-fluorophenyl)-4-(cyclopropylamino)butane-1-sulfonamide

C13H18ClFN2O2S — CID 106087948

IUPACN-(3-chloro-5-fluorophenyl)-4-(cyclopropylamino)butane-1-sulfonamide
SMILESO=S(=O)(CCCCNC1CC1)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H18ClFN2O2S/c14-10-7-11(15)9-13(8-10)17-20(18,19)6-2-1-5-16-12-3-4-12/h7-9,12,16-17H,1-6H2
InChIKeyFLPMRDUIJSWIEC-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.75
Rot. Bonds8

About N-(3-chloro-5-fluorophenyl)-4-(cyclopropylamino)butane-1-sulfonamide

N-(3-chloro-5-fluorophenyl)-4-(cyclopropylamino)butane-1-sulfonamide (PubChem CID 106087948) has the molecular formula C13H18ClFN2O2S and a molecular weight of 320.82 g/mol. Its IUPAC name is N-(3-chloro-5-fluorophenyl)-4-(cyclopropylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-5-fluorophenyl)-4-(cyclopropylamino)butane-1-sulfonamide
PubChem CID106087948
Molecular FormulaC13H18ClFN2O2S
Molecular Weight320.82 g/mol
Exact Mass320.08
IUPAC NameN-(3-chloro-5-fluorophenyl)-4-(cyclopropylamino)butane-1-sulfonamide
SMILESO=S(=O)(CCCCNC1CC1)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H18ClFN2O2S/c14-10-7-11(15)9-13(8-10)17-20(18,19)6-2-1-5-16-12-3-4-12/h7-9,12,16-17H,1-6H2
InChIKeyFLPMRDUIJSWIEC-UHFFFAOYSA-N
XLogP2.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropylamino)-N-(3,4-difluorophenyl)butane-1-sulfonamide
CID 106060068
2-(cyclopropylamino)-N-(3-fluoro-5-methylphenyl)ethanesulfonamide
CID 114141631
N-(2-chloro-4-fluorophenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106029188
N-(3,5-dichlorophenyl)-4-(methylamino)butane-1-sulfonamide
CID 114141118
N-(5-chloro-2-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106031181
N-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106089298
N-(2-bromo-5-chlorophenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106073353
N-(3-bromophenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106061607
4-(cyclopropylamino)-N-(6-methoxy-3-pyridinyl)butane-1-sulfonamide
CID 106059988
N-(2-bromophenyl)-4-(cyclopropylamino)butane-1-sulfonamide
CID 106061301
4-(cyclopropylamino)-N-(6-ethoxy-3-pyridinyl)butane-1-sulfonamide
CID 106072696
3-(cyclopropylamino)-N-(2,3-dichlorophenyl)propane-1-sulfonamide
CID 106030688

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-fluorophenyl)-4-(cyclopropylamino)butane-1-sulfonamide?
The IUPAC name of N-(3-chloro-5-fluorophenyl)-4-(cyclopropylamino)butane-1-sulfonamide (CID 106087948) is N-(3-chloro-5-fluorophenyl)-4-(cyclopropylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(3-chloro-5-fluorophenyl)-4-(cyclopropylamino)butane-1-sulfonamide?
The canonical SMILES for N-(3-chloro-5-fluorophenyl)-4-(cyclopropylamino)butane-1-sulfonamide is O=S(=O)(CCCCNC1CC1)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of N-(3-chloro-5-fluorophenyl)-4-(cyclopropylamino)butane-1-sulfonamide?
The InChIKey is FLPMRDUIJSWIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S/c14-10-7-11(15)9-13(8-10)17-20(18,19)6-2-1-5-16-12-3-4-12/h7-9,12,16-17H,1-6H2.
What are the key properties of N-(3-chloro-5-fluorophenyl)-4-(cyclopropylamino)butane-1-sulfonamide?
N-(3-chloro-5-fluorophenyl)-4-(cyclopropylamino)butane-1-sulfonamide has a molecular weight of 320.82 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-fluorophenyl)-4-(cyclopropylamino)butane-1-sulfonamide is sourced from PubChem (CID 106087948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).