N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide

C14H20F2N2O2S — CID 105120221

IUPACN-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(CNC2CC2)cc(F)c1F
InChIInChI=1S/C14H20F2N2O2S/c1-2-3-6-18-21(19,20)13-8-10(7-12(15)14(13)16)9-17-11-4-5-11/h7-8,11,17-18H,2-6,9H2,1H3
InChIKeyHPGCGWLJTXXMCN-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.30
Rot. Bonds8

About N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide

N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide (PubChem CID 105120221) has the molecular formula C14H20F2N2O2S and a molecular weight of 318.39 g/mol. Its IUPAC name is N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide
PubChem CID105120221
Molecular FormulaC14H20F2N2O2S
Molecular Weight318.39 g/mol
Exact Mass318.12
IUPAC NameN-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(CNC2CC2)cc(F)c1F
InChIInChI=1S/C14H20F2N2O2S/c1-2-3-6-18-21(19,20)13-8-10(7-12(15)14(13)16)9-17-11-4-5-11/h7-8,11,17-18H,2-6,9H2,1H3
InChIKeyHPGCGWLJTXXMCN-UHFFFAOYSA-N
XLogP2.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.30
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

N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide
CID 105120214
5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063778
5-(ethylaminomethyl)-2,3-difluoro-N-propylbenzenesulfonamide
CID 105120027
2-bromo-5-[(cyclopropylamino)methyl]-3-methyl-N-propylbenzenesulfonamide
CID 114364308
5-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-2-fluorobenzenesulfonamide
CID 106019464
N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79189657
N-(2,2-dimethylbutyl)-2,3-difluoro-5-(methylaminomethyl)benzenesulfonamide
CID 103466290
N-cyclobutyl-5-(ethylaminomethyl)-2,3-difluorobenzenesulfonamide
CID 105121638
5-(aminomethyl)-N-(2-cyclopropylethyl)-2,3-difluorobenzenesulfonamide
CID 105122632
5-(chloromethyl)-N-cyclopropyl-2,3-difluorobenzenesulfonamide
CID 105118067
3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide
CID 106058213
5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide
CID 115409035

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide?
The IUPAC name of N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide (CID 105120221) is N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide.
What is the SMILES notation for N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide?
The canonical SMILES for N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide is CCCCNS(=O)(=O)c1cc(CNC2CC2)cc(F)c1F.
What is the InChIKey of N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide?
The InChIKey is HPGCGWLJTXXMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2S/c1-2-3-6-18-21(19,20)13-8-10(7-12(15)14(13)16)9-17-11-4-5-11/h7-8,11,17-18H,2-6,9H2,1H3.
What are the key properties of N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide?
N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide has a molecular weight of 318.39 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide is sourced from PubChem (CID 105120221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).