N-[(2S)-1,1-difluoro-4-phenylbutan-2-yl]-N,3-dimethyltriazole-4-sulfonamide

C14H18F2N4O2S — CID 164630767

IUPACN-[(2S)-1,1-difluoro-4-phenylbutan-2-yl]-N,3-dimethyltriazole-4-sulfonamide
SMILESCN([C@@H](CCc1ccccc1)C(F)F)S(=O)(=O)c1cnnn1C
InChIInChI=1S/C14H18F2N4O2S/c1-19-13(10-17-18-19)23(21,22)20(2)12(14(15)16)9-8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t12-/m0/s1
InChIKeyGRTJTBDIQDHFIS-LBPRGKRZSA-N
MW344.39 g/mol
LogP1.70
Rot. Bonds7

About N-[(2S)-1,1-difluoro-4-phenylbutan-2-yl]-N,3-dimethyltriazole-4-sulfonamide

N-[(2S)-1,1-difluoro-4-phenylbutan-2-yl]-N,3-dimethyltriazole-4-sulfonamide (PubChem CID 164630767) has the molecular formula C14H18F2N4O2S and a molecular weight of 344.39 g/mol. Its IUPAC name is N-[(2S)-1,1-difluoro-4-phenylbutan-2-yl]-N,3-dimethyltriazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1,1-difluoro-4-phenylbutan-2-yl]-N,3-dimethyltriazole-4-sulfonamide
PubChem CID164630767
Molecular FormulaC14H18F2N4O2S
Molecular Weight344.39 g/mol
Exact Mass344.11
IUPAC NameN-[(2S)-1,1-difluoro-4-phenylbutan-2-yl]-N,3-dimethyltriazole-4-sulfonamide
SMILESCN([C@@H](CCc1ccccc1)C(F)F)S(=O)(=O)c1cnnn1C
InChIInChI=1S/C14H18F2N4O2S/c1-19-13(10-17-18-19)23(21,22)20(2)12(14(15)16)9-8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t12-/m0/s1
InChIKeyGRTJTBDIQDHFIS-LBPRGKRZSA-N
XLogP1.70
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-difluoro-4-phenylbutan-2-yl]-N,3-dimethyltriazole-4-sulfonamide?
The IUPAC name of N-[(2S)-1,1-difluoro-4-phenylbutan-2-yl]-N,3-dimethyltriazole-4-sulfonamide (CID 164630767) is N-[(2S)-1,1-difluoro-4-phenylbutan-2-yl]-N,3-dimethyltriazole-4-sulfonamide.
What is the SMILES notation for N-[(2S)-1,1-difluoro-4-phenylbutan-2-yl]-N,3-dimethyltriazole-4-sulfonamide?
The canonical SMILES for N-[(2S)-1,1-difluoro-4-phenylbutan-2-yl]-N,3-dimethyltriazole-4-sulfonamide is CN([C@@H](CCc1ccccc1)C(F)F)S(=O)(=O)c1cnnn1C.
What is the InChIKey of N-[(2S)-1,1-difluoro-4-phenylbutan-2-yl]-N,3-dimethyltriazole-4-sulfonamide?
The InChIKey is GRTJTBDIQDHFIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18F2N4O2S/c1-19-13(10-17-18-19)23(21,22)20(2)12(14(15)16)9-8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(2S)-1,1-difluoro-4-phenylbutan-2-yl]-N,3-dimethyltriazole-4-sulfonamide?
N-[(2S)-1,1-difluoro-4-phenylbutan-2-yl]-N,3-dimethyltriazole-4-sulfonamide has a molecular weight of 344.39 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-difluoro-4-phenylbutan-2-yl]-N,3-dimethyltriazole-4-sulfonamide is sourced from PubChem (CID 164630767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).