N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide

C16H17F2NO5S — CID 90613483

IUPACN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide
SMILESCOc1ccc(C(O)CNS(=O)(=O)c2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C16H17F2NO5S/c1-23-15-6-3-10(7-16(15)24-2)14(20)9-19-25(21,22)11-4-5-12(17)13(18)8-11/h3-8,14,19-20H,9H2,1-2H3
InChIKeyGELGIAAQSDKJBX-UHFFFAOYSA-N
MW373.38 g/mol
LogP1.99
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide (PubChem CID 90613483) has the molecular formula C16H17F2NO5S and a molecular weight of 373.38 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide
PubChem CID90613483
Molecular FormulaC16H17F2NO5S
Molecular Weight373.38 g/mol
Exact Mass373.08
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide
SMILESCOc1ccc(C(O)CNS(=O)(=O)c2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C16H17F2NO5S/c1-23-15-6-3-10(7-16(15)24-2)14(20)9-19-25(21,22)11-4-5-12(17)13(18)8-11/h3-8,14,19-20H,9H2,1-2H3
InChIKeyGELGIAAQSDKJBX-UHFFFAOYSA-N
XLogP1.99
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 90613477
3-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methoxybenzenesulfonamide
CID 90534836
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dimethoxybenzenesulfonamide
CID 90534852
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide
CID 90613499
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,4-dimethoxybenzenesulfonamide
CID 90613527
3-fluoro-N-(2-hydroxy-2-thiophen-2-ylethyl)-4-methoxybenzenesulfonamide
CID 90500313
3,4-difluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide
CID 103916544
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide
CID 90613450
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 99979776
3-fluoro-N-[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]-4-methoxybenzenesulfonamide
CID 95367229
N-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3,4-dimethoxybenzenesulfonamide
CID 95967218
3-fluoro-4-methoxy-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120824953

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide (CID 90613483) is N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide is COc1ccc(C(O)CNS(=O)(=O)c2ccc(F)c(F)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is GELGIAAQSDKJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO5S/c1-23-15-6-3-10(7-16(15)24-2)14(20)9-19-25(21,22)11-4-5-12(17)13(18)8-11/h3-8,14,19-20H,9H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 373.38 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 90613483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).