N-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide

C12H19BrN2O2S — CID 54971985

IUPACN-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide
SMILESCc1ccc(Br)cc1NS(=O)(=O)CCNC(C)C
InChIInChI=1S/C12H19BrN2O2S/c1-9(2)14-6-7-18(16,17)15-12-8-11(13)5-4-10(12)3/h4-5,8-9,14-15H,6-7H2,1-3H3
InChIKeyLQSDRIPXVPNJCT-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.50
Rot. Bonds6

About N-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide

N-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide (PubChem CID 54971985) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide
PubChem CID54971985
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC NameN-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide
SMILESCc1ccc(Br)cc1NS(=O)(=O)CCNC(C)C
InChIInChI=1S/C12H19BrN2O2S/c1-9(2)14-6-7-18(16,17)15-12-8-11(13)5-4-10(12)3/h4-5,8-9,14-15H,6-7H2,1-3H3
InChIKeyLQSDRIPXVPNJCT-UHFFFAOYSA-N
XLogP2.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-bromo-2-chlorophenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 62908956
N-(2,4-dimethylphenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 54974025
N-(5-bromo-2-methylphenyl)-3-methoxypropane-1-sulfonamide
CID 55171348
N-(5-bromo-2-methylphenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 79585550
methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate
CID 61061576
N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54974110
4-bromo-1-methyl-2-(sulfamoylamino)benzene
CID 112573557
N-(5-bromo-2-methylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852007
N-(5-bromo-4-methyl-2-pyridinyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 79730231
N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106042677
N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107575659
N-(3-bromo-4-iodophenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 114262255

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide (CID 54971985) is N-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide is Cc1ccc(Br)cc1NS(=O)(=O)CCNC(C)C.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide?
The InChIKey is LQSDRIPXVPNJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-9(2)14-6-7-18(16,17)15-12-8-11(13)5-4-10(12)3/h4-5,8-9,14-15H,6-7H2,1-3H3.
What are the key properties of N-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide?
N-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide has a molecular weight of 335.27 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide is sourced from PubChem (CID 54971985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).