N-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide

C16H18F2N2O2S — CID 70939016

IUPACN-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(CNc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H18F2N2O2S/c1-11(2)23(21,22)20-13-5-3-12(4-6-13)10-19-14-7-8-15(17)16(18)9-14/h3-9,11,19-20H,10H2,1-2H3
InChIKeyGGQVEFUINTULFQ-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.73
Rot. Bonds6

About N-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide

N-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide (PubChem CID 70939016) has the molecular formula C16H18F2N2O2S and a molecular weight of 340.40 g/mol. Its IUPAC name is N-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide
PubChem CID70939016
Molecular FormulaC16H18F2N2O2S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC NameN-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(CNc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H18F2N2O2S/c1-11(2)23(21,22)20-13-5-3-12(4-6-13)10-19-14-7-8-15(17)16(18)9-14/h3-9,11,19-20H,10H2,1-2H3
InChIKeyGGQVEFUINTULFQ-UHFFFAOYSA-N
XLogP3.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide
CID 70939476
N-[4-[(4-propan-2-ylanilino)methyl]phenyl]propane-2-sulfonamide
CID 70939276
N-[4-[[4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide
CID 70939828
3-[[4-(propan-2-ylsulfonylamino)phenyl]methylamino]benzamide
CID 118376771
N-[4-[(4-butylphenyl)methylamino]phenyl]propane-2-sulfonamide
CID 24850159
N-[4-[(5-chloro-2-methoxyanilino)methyl]phenyl]propane-2-sulfonamide
CID 70939150
3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 29267990
N-[[4-(difluoromethyl)phenyl]methyl]-3,4-difluoroaniline
CID 115523440
N-[4-[(4-cyclohexylanilino)methyl]phenyl]propane-2-sulfonamide
CID 70939271
N-benzyl-3,4-difluoroaniline
CID 21321396
N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide
CID 70939895
N-(3-fluoro-4-hydroxyphenyl)propane-2-sulfonamide
CID 64781842

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide (CID 70939016) is N-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ccc(CNc2ccc(F)c(F)c2)cc1.
What is the InChIKey of N-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide?
The InChIKey is GGQVEFUINTULFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O2S/c1-11(2)23(21,22)20-13-5-3-12(4-6-13)10-19-14-7-8-15(17)16(18)9-14/h3-9,11,19-20H,10H2,1-2H3.
What are the key properties of N-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide?
N-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide has a molecular weight of 340.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,4-difluoroanilino)methyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 70939016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).