N-[(3-chloro-2,6-difluorophenyl)methyl]-4-propan-2-ylbenzenesulfonamide

C16H16ClF2NO2S — CID 3679833

IUPACN-[(3-chloro-2,6-difluorophenyl)methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCc2c(F)ccc(Cl)c2F)cc1
InChIInChI=1S/C16H16ClF2NO2S/c1-10(2)11-3-5-12(6-4-11)23(21,22)20-9-13-15(18)8-7-14(17)16(13)19/h3-8,10,20H,9H2,1-2H3
InChIKeyLFVOFFGPFZAMOG-UHFFFAOYSA-N
MW359.83 g/mol
LogP4.22
Rot. Bonds5

About N-[(3-chloro-2,6-difluorophenyl)methyl]-4-propan-2-ylbenzenesulfonamide

N-[(3-chloro-2,6-difluorophenyl)methyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 3679833) has the molecular formula C16H16ClF2NO2S and a molecular weight of 359.83 g/mol. Its IUPAC name is N-[(3-chloro-2,6-difluorophenyl)methyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-chloro-2,6-difluorophenyl)methyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID3679833
Molecular FormulaC16H16ClF2NO2S
Molecular Weight359.83 g/mol
Exact Mass359.06
IUPAC NameN-[(3-chloro-2,6-difluorophenyl)methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCc2c(F)ccc(Cl)c2F)cc1
InChIInChI=1S/C16H16ClF2NO2S/c1-10(2)11-3-5-12(6-4-11)23(21,22)20-9-13-15(18)8-7-14(17)16(13)19/h3-8,10,20H,9H2,1-2H3
InChIKeyLFVOFFGPFZAMOG-UHFFFAOYSA-N
XLogP4.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,6-difluorophenyl)methyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[(3-chloro-2,6-difluorophenyl)methyl]-4-propan-2-ylbenzenesulfonamide (CID 3679833) is N-[(3-chloro-2,6-difluorophenyl)methyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[(3-chloro-2,6-difluorophenyl)methyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[(3-chloro-2,6-difluorophenyl)methyl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)NCc2c(F)ccc(Cl)c2F)cc1.
What is the InChIKey of N-[(3-chloro-2,6-difluorophenyl)methyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is LFVOFFGPFZAMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2NO2S/c1-10(2)11-3-5-12(6-4-11)23(21,22)20-9-13-15(18)8-7-14(17)16(13)19/h3-8,10,20H,9H2,1-2H3.
What are the key properties of N-[(3-chloro-2,6-difluorophenyl)methyl]-4-propan-2-ylbenzenesulfonamide?
N-[(3-chloro-2,6-difluorophenyl)methyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 359.83 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2,6-difluorophenyl)methyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 3679833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).