N-(3-amino-2,2-difluoropropyl)-3-bromo-5-chloro-2-methoxybenzenesulfonamide

C10H12BrClF2N2O3S — CID 114383968

IUPACN-(3-amino-2,2-difluoropropyl)-3-bromo-5-chloro-2-methoxybenzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)NCC(F)(F)CN
InChIInChI=1S/C10H12BrClF2N2O3S/c1-19-9-7(11)2-6(12)3-8(9)20(17,18)16-5-10(13,14)4-15/h2-3,16H,4-5,15H2,1H3
InChIKeyRMENQQUDEQNPLN-UHFFFAOYSA-N
MW393.64 g/mol
LogP1.98
Rot. Bonds6

About N-(3-amino-2,2-difluoropropyl)-3-bromo-5-chloro-2-methoxybenzenesulfonamide

N-(3-amino-2,2-difluoropropyl)-3-bromo-5-chloro-2-methoxybenzenesulfonamide (PubChem CID 114383968) has the molecular formula C10H12BrClF2N2O3S and a molecular weight of 393.64 g/mol. Its IUPAC name is N-(3-amino-2,2-difluoropropyl)-3-bromo-5-chloro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-2,2-difluoropropyl)-3-bromo-5-chloro-2-methoxybenzenesulfonamide
PubChem CID114383968
Molecular FormulaC10H12BrClF2N2O3S
Molecular Weight393.64 g/mol
Exact Mass391.94
IUPAC NameN-(3-amino-2,2-difluoropropyl)-3-bromo-5-chloro-2-methoxybenzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)NCC(F)(F)CN
InChIInChI=1S/C10H12BrClF2N2O3S/c1-19-9-7(11)2-6(12)3-8(9)20(17,18)16-5-10(13,14)4-15/h2-3,16H,4-5,15H2,1H3
InChIKeyRMENQQUDEQNPLN-UHFFFAOYSA-N
XLogP1.98
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.64
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-difluoropropyl)-3-bromo-5-chloro-2-methoxybenzenesulfonamide?
The IUPAC name of N-(3-amino-2,2-difluoropropyl)-3-bromo-5-chloro-2-methoxybenzenesulfonamide (CID 114383968) is N-(3-amino-2,2-difluoropropyl)-3-bromo-5-chloro-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-(3-amino-2,2-difluoropropyl)-3-bromo-5-chloro-2-methoxybenzenesulfonamide?
The canonical SMILES for N-(3-amino-2,2-difluoropropyl)-3-bromo-5-chloro-2-methoxybenzenesulfonamide is COc1c(Br)cc(Cl)cc1S(=O)(=O)NCC(F)(F)CN.
What is the InChIKey of N-(3-amino-2,2-difluoropropyl)-3-bromo-5-chloro-2-methoxybenzenesulfonamide?
The InChIKey is RMENQQUDEQNPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClF2N2O3S/c1-19-9-7(11)2-6(12)3-8(9)20(17,18)16-5-10(13,14)4-15/h2-3,16H,4-5,15H2,1H3.
What are the key properties of N-(3-amino-2,2-difluoropropyl)-3-bromo-5-chloro-2-methoxybenzenesulfonamide?
N-(3-amino-2,2-difluoropropyl)-3-bromo-5-chloro-2-methoxybenzenesulfonamide has a molecular weight of 393.64 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-difluoropropyl)-3-bromo-5-chloro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 114383968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).