N-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide

C11H16BrClN2O2S — CID 114141645

IUPACN-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H16BrClN2O2S/c1-14-6-2-3-7-18(16,17)15-9-4-5-11(13)10(12)8-9/h4-5,8,14-15H,2-3,6-7H2,1H3
InChIKeyWCXIDTGCVSUCMI-UHFFFAOYSA-N
MW355.69 g/mol
LogP2.84
Rot. Bonds7

About N-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide

N-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide (PubChem CID 114141645) has the molecular formula C11H16BrClN2O2S and a molecular weight of 355.69 g/mol. Its IUPAC name is N-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide
PubChem CID114141645
Molecular FormulaC11H16BrClN2O2S
Molecular Weight355.69 g/mol
Exact Mass353.98
IUPAC NameN-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H16BrClN2O2S/c1-14-6-2-3-7-18(16,17)15-9-4-5-11(13)10(12)8-9/h4-5,8,14-15H,2-3,6-7H2,1H3
InChIKeyWCXIDTGCVSUCMI-UHFFFAOYSA-N
XLogP2.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.69
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 106059504
N-(3-chloro-4-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide
CID 106047989
N-(3,5-dichlorophenyl)-4-(methylamino)butane-1-sulfonamide
CID 114141118
N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide
CID 106058558
N-(4-chlorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 106060812
N-(3-bromo-4-chlorophenyl)-2-phenylethanesulfonamide
CID 80686183
N-(2,3-dichlorophenyl)-4-(methylamino)butane-1-sulfonamide
CID 106030648
N-(3-amino-4-chlorophenyl)dodecane-1-sulfonamide
CID 19070380
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide
CID 106083157
N-(2-bromo-6-chloro-4-fluorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 106087709
N-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide
CID 106072928
N-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106070895

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide?
The IUPAC name of N-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide (CID 114141645) is N-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide?
The canonical SMILES for N-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide is CNCCCCS(=O)(=O)Nc1ccc(Cl)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide?
The InChIKey is WCXIDTGCVSUCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN2O2S/c1-14-6-2-3-7-18(16,17)15-9-4-5-11(13)10(12)8-9/h4-5,8,14-15H,2-3,6-7H2,1H3.
What are the key properties of N-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide?
N-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide has a molecular weight of 355.69 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide is sourced from PubChem (CID 114141645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).