2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

C22H21FN4O3S — CID 10410986

IUPAC2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(NC(Cc3ccc(F)cc3)c3ccccn3)nc2c1
InChIInChI=1S/C22H21FN4O3S/c1-27(2)31(28,29)17-10-11-21-20(14-17)26-22(30-21)25-19(18-5-3-4-12-24-18)13-15-6-8-16(23)9-7-15/h3-12,14,19H,13H2,1-2H3,(H,25,26)
InChIKeyNBFPQKOEULMOSB-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.01
Rot. Bonds7

About 2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 10410986) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
PubChem CID10410986
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(NC(Cc3ccc(F)cc3)c3ccccn3)nc2c1
InChIInChI=1S/C22H21FN4O3S/c1-27(2)31(28,29)17-10-11-21-20(14-17)26-22(30-21)25-19(18-5-3-4-12-24-18)13-15-6-8-16(23)9-7-15/h3-12,14,19H,13H2,1-2H3,(H,25,26)
InChIKeyNBFPQKOEULMOSB-UHFFFAOYSA-N
XLogP4.01
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide with MolForge

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Related Compounds

Ontazolast
CID 71458
N-(5-(Ethylsulfonyl)-2-methoxyphenyl)-5-(3-(2-pyridinyl)phenyl)-1,3-oxazol-2-amine
CID 4369497
N-(Cyclopropylmethyl)-4-(methyloxy)-3-((5-(3-(3-pyridinyl)phenyl)-1,3-oxazol-2-YL)amino)benzenesulfonamide
CID 4369498
2-Anilino-5-aryloxazole 20
CID 5329855
2-Anilino-5-aryloxazole 40
CID 5329871
2-Anilino-5-aryloxazole 41
CID 5329872
N-(2-cyclohexyl-1-pyridin-2-ylethyl)-5-methyl-1,3-benzoxazol-2-amine
CID 6916044
N-[(1R)-2-cyclohexyl-1-pyridin-2-ylethyl]-5-methyl-1,3-benzoxazol-2-amine
CID 9862559
2-(1-(3-Ethoxy-4-methoxybenzyl)piperidin-4-ylamino)benzo[d]oxazole-5-sulfonamide
CID 11848677
2-(1-(4-Amino-3,5-diethoxybenzyl)piperidin-4-ylamino)benzo[d]oxazole-5-sulfonamide
CID 11848679
5-(Naphthalen-1-ylsulfonyl)-2-(piperazin-1-yl)benzo[d]oxazole
CID 24783295
2-(1-(3,5-diethoxy-4-(1H-pyrrol-1-yl)benzyl)piperidin-4-ylamino)-N,N-dimethylbenzo[d]oxazole-5-sulfonamide
CID 46882182

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (CID 10410986) is 2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is CN(C)S(=O)(=O)c1ccc2oc(NC(Cc3ccc(F)cc3)c3ccccn3)nc2c1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is NBFPQKOEULMOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-27(2)31(28,29)17-10-11-21-20(14-17)26-22(30-21)25-19(18-5-3-4-12-24-18)13-15-6-8-16(23)9-7-15/h3-12,14,19H,13H2,1-2H3,(H,25,26).
What are the key properties of 2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 440.50 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 10410986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).