4-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-3,5-difluorobenzonitrile

C15H18F2N2O3S — CID 125139893

IUPAC4-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-3,5-difluorobenzonitrile
SMILESCC(C)(C)[C@H]1CN(S(=O)(=O)c2c(F)cc(C#N)cc2F)CCO1
InChIInChI=1S/C15H18F2N2O3S/c1-15(2,3)13-9-19(4-5-22-13)23(20,21)14-11(16)6-10(8-18)7-12(14)17/h6-7,13H,4-5,9H2,1-3H3/t13-/m1/s1
InChIKeyKXQQIUGHHDSIRK-CYBMUJFWSA-N
MW344.38 g/mol
LogP2.27
Rot. Bonds2

About 4-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-3,5-difluorobenzonitrile

4-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-3,5-difluorobenzonitrile (PubChem CID 125139893) has the molecular formula C15H18F2N2O3S and a molecular weight of 344.38 g/mol. Its IUPAC name is 4-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-3,5-difluorobenzonitrile
PubChem CID125139893
Molecular FormulaC15H18F2N2O3S
Molecular Weight344.38 g/mol
Exact Mass344.10
IUPAC Name4-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-3,5-difluorobenzonitrile
SMILESCC(C)(C)[C@H]1CN(S(=O)(=O)c2c(F)cc(C#N)cc2F)CCO1
InChIInChI=1S/C15H18F2N2O3S/c1-15(2,3)13-9-19(4-5-22-13)23(20,21)14-11(16)6-10(8-18)7-12(14)17/h6-7,13H,4-5,9H2,1-3H3/t13-/m1/s1
InChIKeyKXQQIUGHHDSIRK-CYBMUJFWSA-N
XLogP2.27
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Morpholine-4-sulfonyl)benzonitrile
CID 4132823
2,6-Dimethyl-4-[(4-methylphenyl)sulfonyl]morpholine
CID 2832225
4-(2-Fluoro-4-methylphenyl)sulfonylmorpholine-3-carbonitrile
CID 71997279
3,3-Dimethyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine
CID 132568757
2-Fluoro-5-(morpholine-4-sulfonyl)benzonitrile
CID 5207525
3-(2-Ethylmorpholin-4-yl)sulfonylbenzonitrile
CID 43420777
4-[(4-Propylphenyl)sulfonyl]-2-(trifluoromethyl)morpholine
CID 56879782
N-(2-cyanoethyl)-N-(2-methoxyethyl)-4-(trifluoromethyl)benzene-1-sulfonamide
CID 53610203
4-(3-Fluoro-4-methylphenyl)sulfonylmorpholine
CID 39617883
4-Fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile
CID 58877953
3-cyano-5-fluoro-N-(morpholin-4-ylmethyl)-N-propylbenzenesulfonamide
CID 170120727
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-(trifluoromethyl)benzonitrile
CID 170692913

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-3,5-difluorobenzonitrile (CID 125139893) is 4-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-3,5-difluorobenzonitrile is CC(C)(C)[C@H]1CN(S(=O)(=O)c2c(F)cc(C#N)cc2F)CCO1.
What is the InChIKey of 4-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-3,5-difluorobenzonitrile?
The InChIKey is KXQQIUGHHDSIRK-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18F2N2O3S/c1-15(2,3)13-9-19(4-5-22-13)23(20,21)14-11(16)6-10(8-18)7-12(14)17/h6-7,13H,4-5,9H2,1-3H3/t13-/m1/s1.
What are the key properties of 4-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-3,5-difluorobenzonitrile?
4-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-3,5-difluorobenzonitrile has a molecular weight of 344.38 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-3,5-difluorobenzonitrile is sourced from PubChem (CID 125139893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).