3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide

C13H17BrF2N2O2S — CID 115409061

IUPAC3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide
SMILESCc1c(Br)cc(CNC2CC2)cc1S(=O)(=O)NCC(F)F
InChIInChI=1S/C13H17BrF2N2O2S/c1-8-11(14)4-9(6-17-10-2-3-10)5-12(8)21(19,20)18-7-13(15)16/h4-5,10,13,17-18H,2-3,6-7H2,1H3
InChIKeyCHJQBXKWQXDNOM-UHFFFAOYSA-N
MW383.26 g/mol
LogP2.55
Rot. Bonds7

About 3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide

3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide (PubChem CID 115409061) has the molecular formula C13H17BrF2N2O2S and a molecular weight of 383.26 g/mol. Its IUPAC name is 3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide
PubChem CID115409061
Molecular FormulaC13H17BrF2N2O2S
Molecular Weight383.26 g/mol
Exact Mass382.02
IUPAC Name3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide
SMILESCc1c(Br)cc(CNC2CC2)cc1S(=O)(=O)NCC(F)F
InChIInChI=1S/C13H17BrF2N2O2S/c1-8-11(14)4-9(6-17-10-2-3-10)5-12(8)21(19,20)18-7-13(15)16/h4-5,10,13,17-18H,2-3,6-7H2,1H3
InChIKeyCHJQBXKWQXDNOM-UHFFFAOYSA-N
XLogP2.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide
CID 115409035
2-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)furan-3-sulfonamide
CID 115409144
4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)thiophene-2-sulfonamide
CID 113304220
3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide
CID 115409081
2-bromo-5-[(cyclopropylamino)methyl]-3-methyl-N-propylbenzenesulfonamide
CID 114364308
3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 81488658
5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063778
3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102701357
2-bromo-5-[(cyclopropylamino)methyl]-N,3-dimethylbenzenesulfonamide
CID 114364377
3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106078735
3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102701305
N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide
CID 105120221

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide (CID 115409061) is 3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide is Cc1c(Br)cc(CNC2CC2)cc1S(=O)(=O)NCC(F)F.
What is the InChIKey of 3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide?
The InChIKey is CHJQBXKWQXDNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2O2S/c1-8-11(14)4-9(6-17-10-2-3-10)5-12(8)21(19,20)18-7-13(15)16/h4-5,10,13,17-18H,2-3,6-7H2,1H3.
What are the key properties of 3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide?
3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide has a molecular weight of 383.26 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 115409061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).