4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide

C11H15BrF2N2O3S — CID 106091823

IUPAC4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide
SMILESNCc1ccc(S(=O)(=O)NCCOCC(F)F)c(Br)c1
InChIInChI=1S/C11H15BrF2N2O3S/c12-9-5-8(6-15)1-2-10(9)20(17,18)16-3-4-19-7-11(13)14/h1-2,5,11,16H,3-4,6-7,15H2
InChIKeyPHBGYYWKCOCSDI-UHFFFAOYSA-N
MW373.22 g/mol
LogP1.47
Rot. Bonds8

About 4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide

4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide (PubChem CID 106091823) has the molecular formula C11H15BrF2N2O3S and a molecular weight of 373.22 g/mol. Its IUPAC name is 4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide
PubChem CID106091823
Molecular FormulaC11H15BrF2N2O3S
Molecular Weight373.22 g/mol
Exact Mass372.00
IUPAC Name4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide
SMILESNCc1ccc(S(=O)(=O)NCCOCC(F)F)c(Br)c1
InChIInChI=1S/C11H15BrF2N2O3S/c12-9-5-8(6-15)1-2-10(9)20(17,18)16-3-4-19-7-11(13)14/h1-2,5,11,16H,3-4,6-7,15H2
InChIKeyPHBGYYWKCOCSDI-UHFFFAOYSA-N
XLogP1.47
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-N-[2-(2,2-difluoroethoxy)ethyl]-2-fluorobenzenesulfonamide
CID 106091865
2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide
CID 103081891
4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055573
4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 107975735
4-(aminomethyl)-2-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]benzenesulfonamide
CID 106094270
5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077537
4-(aminomethyl)-2-fluoro-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 106051244
N-[2-(2,2-difluoroethoxy)ethyl]-4-(hydroxymethyl)benzenesulfonamide
CID 106001506
4-(aminomethyl)-2-chloro-N-(2-ethoxyethyl)benzenesulfonamide
CID 113370382
4-(aminomethyl)-2-bromo-N-[2-(5-chlorothiophen-2-yl)ethyl]benzenesulfonamide
CID 106095152
2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077493
[4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine
CID 82004941

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide (CID 106091823) is 4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide is NCc1ccc(S(=O)(=O)NCCOCC(F)F)c(Br)c1.
What is the InChIKey of 4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide?
The InChIKey is PHBGYYWKCOCSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF2N2O3S/c12-9-5-8(6-15)1-2-10(9)20(17,18)16-3-4-19-7-11(13)14/h1-2,5,11,16H,3-4,6-7,15H2.
What are the key properties of 4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide?
4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide has a molecular weight of 373.22 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 106091823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).