4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide

C22H28FN3O4S — CID 142614301

IUPAC4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide
SMILESCCc1cccc(OC[C@@H](O)CNC(C)(C)Cc2ccc(S(N)(=O)=O)cc2F)c1C#N
InChIInChI=1S/C22H28FN3O4S/c1-4-15-6-5-7-21(19(15)12-24)30-14-17(27)13-26-22(2,3)11-16-8-9-18(10-20(16)23)31(25,28)29/h5-10,17,26-27H,4,11,13-14H2,1-3H3,(H2,25,28,29)/t17-/m0/s1
InChIKeyCPNVOGAULRLVSY-KRWDZBQOSA-N
MW449.55 g/mol
LogP2.26
Rot. Bonds10

About 4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide

4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide (PubChem CID 142614301) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide
PubChem CID142614301
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide
SMILESCCc1cccc(OC[C@@H](O)CNC(C)(C)Cc2ccc(S(N)(=O)=O)cc2F)c1C#N
InChIInChI=1S/C22H28FN3O4S/c1-4-15-6-5-7-21(19(15)12-24)30-14-17(27)13-26-22(2,3)11-16-8-9-18(10-20(16)23)31(25,28)29/h5-10,17,26-27H,4,11,13-14H2,1-3H3,(H2,25,28,29)/t17-/m0/s1
InChIKeyCPNVOGAULRLVSY-KRWDZBQOSA-N
XLogP2.26
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide (CID 142614301) is 4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide is CCc1cccc(OC[C@@H](O)CNC(C)(C)Cc2ccc(S(N)(=O)=O)cc2F)c1C#N.
What is the InChIKey of 4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide?
The InChIKey is CPNVOGAULRLVSY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-4-15-6-5-7-21(19(15)12-24)30-14-17(27)13-26-22(2,3)11-16-8-9-18(10-20(16)23)31(25,28)29/h5-10,17,26-27H,4,11,13-14H2,1-3H3,(H2,25,28,29)/t17-/m0/s1.
What are the key properties of 4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide?
4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide has a molecular weight of 449.55 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 142614301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).