3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide

C11H15ClFNO2S — CID 79585638

IUPAC3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)CC(C)CCl)cc1F
InChIInChI=1S/C11H15ClFNO2S/c1-8(6-12)7-17(15,16)14-10-4-3-9(2)11(13)5-10/h3-5,8,14H,6-7H2,1-2H3
InChIKeyXECSUAUFFBDPDN-UHFFFAOYSA-N
MW279.76 g/mol
LogP2.75
Rot. Bonds5

About 3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide

3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide (PubChem CID 79585638) has the molecular formula C11H15ClFNO2S and a molecular weight of 279.76 g/mol. Its IUPAC name is 3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide
PubChem CID79585638
Molecular FormulaC11H15ClFNO2S
Molecular Weight279.76 g/mol
Exact Mass279.05
IUPAC Name3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)CC(C)CCl)cc1F
InChIInChI=1S/C11H15ClFNO2S/c1-8(6-12)7-17(15,16)14-10-4-3-9(2)11(13)5-10/h3-5,8,14H,6-7H2,1-2H3
InChIKeyXECSUAUFFBDPDN-UHFFFAOYSA-N
XLogP2.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(4-chlorophenyl)-2-methylpropane-1-sulfonamide
CID 79585905
N-[4-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylphenyl]acetamide
CID 79585225
3-chloro-N-(4-hydroxyphenyl)-2-methylpropane-1-sulfonamide
CID 79585459
N-(5-bromo-2-methylphenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 79585550
N-(4-bromo-3-methoxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 82861104
3-chloro-N-(4-chloro-3-cyanophenyl)-2-methylpropane-1-sulfonamide
CID 79585540
3-chloro-N-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropane-1-sulfonamide
CID 79585676
3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide
CID 79586209
N-(3-fluoro-4-methylphenyl)-2-(methanesulfonamido)ethanesulfonamide
CID 47064903
3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide
CID 79580115
3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide
CID 79585777
N-(3-fluoro-4-methylphenyl)-1-(methylamino)propane-2-sulfonamide
CID 107447139

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide (CID 79585638) is 3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide is Cc1ccc(NS(=O)(=O)CC(C)CCl)cc1F.
What is the InChIKey of 3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide?
The InChIKey is XECSUAUFFBDPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2S/c1-8(6-12)7-17(15,16)14-10-4-3-9(2)11(13)5-10/h3-5,8,14H,6-7H2,1-2H3.
What are the key properties of 3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide?
3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide has a molecular weight of 279.76 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79585638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).