2-amino-5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide

C13H18BrFN2O3S — CID 106491934

IUPAC2-amino-5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(CCOCC1CC1)S(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C13H18BrFN2O3S/c1-17(4-5-20-8-9-2-3-9)21(18,19)13-6-10(14)11(15)7-12(13)16/h6-7,9H,2-5,8,16H2,1H3
InChIKeyVUKNLUCYZNNMJO-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.22
Rot. Bonds7

About 2-amino-5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide

2-amino-5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 106491934) has the molecular formula C13H18BrFN2O3S and a molecular weight of 381.27 g/mol. Its IUPAC name is 2-amino-5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID106491934
Molecular FormulaC13H18BrFN2O3S
Molecular Weight381.27 g/mol
Exact Mass380.02
IUPAC Name2-amino-5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(CCOCC1CC1)S(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C13H18BrFN2O3S/c1-17(4-5-20-8-9-2-3-9)21(18,19)13-6-10(14)11(15)7-12(13)16/h6-7,9H,2-5,8,16H2,1H3
InChIKeyVUKNLUCYZNNMJO-UHFFFAOYSA-N
XLogP2.22
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-bromo-4-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106491946
2-amino-5-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 106491921
2-amino-5-bromo-N-ethyl-4-fluoro-N-methylbenzenesulfonamide
CID 106491371
2-amino-5-bromo-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 106491295
2-amino-5-bromo-N,N-bis(cyclopropylmethyl)-4-fluorobenzenesulfonamide
CID 106491819
2-amino-5-bromo-N-cyclopropyl-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 106491500
2-amino-5-bromo-N,N-dibutyl-4-fluorobenzenesulfonamide
CID 106491360
5-amino-N-(2-ethoxyethyl)-2,4-difluoro-N-methylbenzenesulfonamide
CID 81052882
2-amino-N-(2-ethoxyethyl)-N,4,5-trimethylbenzenesulfonamide
CID 81053826
2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 106491530
2-amino-5-bromo-4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]benzenesulfonamide
CID 106491612
4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 116735579

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 2-amino-5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide (CID 106491934) is 2-amino-5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-amino-5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 2-amino-5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide is CN(CCOCC1CC1)S(=O)(=O)c1cc(Br)c(F)cc1N.
What is the InChIKey of 2-amino-5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is VUKNLUCYZNNMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3S/c1-17(4-5-20-8-9-2-3-9)21(18,19)13-6-10(14)11(15)7-12(13)16/h6-7,9H,2-5,8,16H2,1H3.
What are the key properties of 2-amino-5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide?
2-amino-5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 381.27 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 106491934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).