N-(2-bromo-6-chloro-4-fluorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide

C13H19BrClFN2O2S — CID 106087691

IUPACN-(2-bromo-6-chloro-4-fluorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)NCCCCS(=O)(=O)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C13H19BrClFN2O2S/c1-9(2)17-5-3-4-6-21(19,20)18-13-11(14)7-10(16)8-12(13)15/h7-9,17-18H,3-6H2,1-2H3
InChIKeyVZZRMTWACMVHLW-UHFFFAOYSA-N
MW401.73 g/mol
LogP3.76
Rot. Bonds8

About N-(2-bromo-6-chloro-4-fluorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide

N-(2-bromo-6-chloro-4-fluorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide (PubChem CID 106087691) has the molecular formula C13H19BrClFN2O2S and a molecular weight of 401.73 g/mol. Its IUPAC name is N-(2-bromo-6-chloro-4-fluorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-6-chloro-4-fluorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
PubChem CID106087691
Molecular FormulaC13H19BrClFN2O2S
Molecular Weight401.73 g/mol
Exact Mass400.00
IUPAC NameN-(2-bromo-6-chloro-4-fluorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)NCCCCS(=O)(=O)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C13H19BrClFN2O2S/c1-9(2)17-5-3-4-6-21(19,20)18-13-11(14)7-10(16)8-12(13)15/h7-9,17-18H,3-6H2,1-2H3
InChIKeyVZZRMTWACMVHLW-UHFFFAOYSA-N
XLogP3.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 53.76
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-(2-bromo-6-chloro-4-fluorophenyl)methanesulfonamide
CID 89775133
N-(2-bromo-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 54972014
N-(2-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 54972167
N-(2-bromo-4,6-difluorophenyl)-2-(ethylamino)ethanesulfonamide
CID 54972469
N-(2-chloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 61549267
N-(2-bromo-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 61549328
N-(2-bromo-4,6-difluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 61549374
N-(2-bromo-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 61549438
N-(2,6-dichloro-4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 83079000
N-(2-chloro-4,6-difluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 83087115
N-(2-chloro-4,6-difluorophenyl)-2-(ethylamino)ethanesulfonamide
CID 83087944
N-(2-chloro-4,6-difluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 83088481

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-chloro-4-fluorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The IUPAC name of N-(2-bromo-6-chloro-4-fluorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide (CID 106087691) is N-(2-bromo-6-chloro-4-fluorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-6-chloro-4-fluorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-6-chloro-4-fluorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide is CC(C)NCCCCS(=O)(=O)Nc1c(Cl)cc(F)cc1Br.
What is the InChIKey of N-(2-bromo-6-chloro-4-fluorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The InChIKey is VZZRMTWACMVHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClFN2O2S/c1-9(2)17-5-3-4-6-21(19,20)18-13-11(14)7-10(16)8-12(13)15/h7-9,17-18H,3-6H2,1-2H3.
What are the key properties of N-(2-bromo-6-chloro-4-fluorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
N-(2-bromo-6-chloro-4-fluorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide has a molecular weight of 401.73 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-chloro-4-fluorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide is sourced from PubChem (CID 106087691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).