N-[(3R)-3-cyanopyrrolidin-3-yl]-2-fluoro-5-methylbenzenesulfonamide

C12H14FN3O2S — CID 68797753

IUPACN-[(3R)-3-cyanopyrrolidin-3-yl]-2-fluoro-5-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)N[C@]2(C#N)CCNC2)c1
InChIInChI=1S/C12H14FN3O2S/c1-9-2-3-10(13)11(6-9)19(17,18)16-12(7-14)4-5-15-8-12/h2-3,6,15-16H,4-5,8H2,1H3/t12-/m0/s1
InChIKeyBZNGGXAFYTWZQY-LBPRGKRZSA-N
MW283.33 g/mol
LogP0.67
Rot. Bonds3

About N-[(3R)-3-cyanopyrrolidin-3-yl]-2-fluoro-5-methylbenzenesulfonamide

N-[(3R)-3-cyanopyrrolidin-3-yl]-2-fluoro-5-methylbenzenesulfonamide (PubChem CID 68797753) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[(3R)-3-cyanopyrrolidin-3-yl]-2-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-3-cyanopyrrolidin-3-yl]-2-fluoro-5-methylbenzenesulfonamide
PubChem CID68797753
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC NameN-[(3R)-3-cyanopyrrolidin-3-yl]-2-fluoro-5-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)N[C@]2(C#N)CCNC2)c1
InChIInChI=1S/C12H14FN3O2S/c1-9-2-3-10(13)11(6-9)19(17,18)16-12(7-14)4-5-15-8-12/h2-3,6,15-16H,4-5,8H2,1H3/t12-/m0/s1
InChIKeyBZNGGXAFYTWZQY-LBPRGKRZSA-N
XLogP0.67
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-cyanopyrrolidin-3-yl]-2-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of N-[(3R)-3-cyanopyrrolidin-3-yl]-2-fluoro-5-methylbenzenesulfonamide (CID 68797753) is N-[(3R)-3-cyanopyrrolidin-3-yl]-2-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3R)-3-cyanopyrrolidin-3-yl]-2-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for N-[(3R)-3-cyanopyrrolidin-3-yl]-2-fluoro-5-methylbenzenesulfonamide is Cc1ccc(F)c(S(=O)(=O)N[C@]2(C#N)CCNC2)c1.
What is the InChIKey of N-[(3R)-3-cyanopyrrolidin-3-yl]-2-fluoro-5-methylbenzenesulfonamide?
The InChIKey is BZNGGXAFYTWZQY-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-9-2-3-10(13)11(6-9)19(17,18)16-12(7-14)4-5-15-8-12/h2-3,6,15-16H,4-5,8H2,1H3/t12-/m0/s1.
What are the key properties of N-[(3R)-3-cyanopyrrolidin-3-yl]-2-fluoro-5-methylbenzenesulfonamide?
N-[(3R)-3-cyanopyrrolidin-3-yl]-2-fluoro-5-methylbenzenesulfonamide has a molecular weight of 283.33 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-cyanopyrrolidin-3-yl]-2-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 68797753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).