3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide

C12H17BrClFN2O3S — CID 103077625

IUPAC3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C12H17BrClFN2O3S/c1-7(2)17(4-5-20-3)21(18,19)9-6-8(14)10(13)12(16)11(9)15/h6-7H,4-5,16H2,1-3H3
InChIKeyQZPWZXYPOLACLY-UHFFFAOYSA-N
MW403.70 g/mol
LogP2.87
Rot. Bonds6

About 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide

3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 103077625) has the molecular formula C12H17BrClFN2O3S and a molecular weight of 403.70 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID103077625
Molecular FormulaC12H17BrClFN2O3S
Molecular Weight403.70 g/mol
Exact Mass401.98
IUPAC Name3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C12H17BrClFN2O3S/c1-7(2)17(4-5-20-3)21(18,19)9-6-8(14)10(13)12(16)11(9)15/h6-7H,4-5,16H2,1-3H3
InChIKeyQZPWZXYPOLACLY-UHFFFAOYSA-N
XLogP2.87
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.70
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 103077166
3-amino-4-bromo-N-butan-2-yl-5-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 103077254
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 103077303
4-amino-2,6-dichloro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82949208
2-amino-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82948431
2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 114363699
3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 103077363
2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82944632
5-amino-N-(2-methoxyethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 82948618
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate
CID 103077410
3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103077609
3-amino-4-bromo-5-chloro-2-fluoro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 103077740

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide (CID 103077625) is 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide is COCCN(C(C)C)S(=O)(=O)c1cc(Cl)c(Br)c(N)c1F.
What is the InChIKey of 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is QZPWZXYPOLACLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClFN2O3S/c1-7(2)17(4-5-20-3)21(18,19)9-6-8(14)10(13)12(16)11(9)15/h6-7H,4-5,16H2,1-3H3.
What are the key properties of 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 403.70 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 103077625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).