3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide

C23H27FN4O3S2 — CID 71471655

IUPAC3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(N)(=O)=O)cc1Nc1nc(-c2ccc(CN3CC[C@@H](F)C3)cc2)cs1
InChIInChI=1S/C23H27FN4O3S2/c1-15(2)31-22-8-7-19(33(25,29)30)11-20(22)26-23-27-21(14-32-23)17-5-3-16(4-6-17)12-28-10-9-18(24)13-28/h3-8,11,14-15,18H,9-10,12-13H2,1-2H3,(H,26,27)(H2,25,29,30)/t18-/m1/s1
InChIKeyAEOFGJHAYFKYEM-GOSISDBHSA-N
MW490.63 g/mol
LogP4.53
Rot. Bonds8

About 3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide

3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 71471655) has the molecular formula C23H27FN4O3S2 and a molecular weight of 490.63 g/mol. Its IUPAC name is 3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
PubChem CID71471655
Molecular FormulaC23H27FN4O3S2
Molecular Weight490.63 g/mol
Exact Mass490.15
IUPAC Name3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(N)(=O)=O)cc1Nc1nc(-c2ccc(CN3CC[C@@H](F)C3)cc2)cs1
InChIInChI=1S/C23H27FN4O3S2/c1-15(2)31-22-8-7-19(33(25,29)30)11-20(22)26-23-27-21(14-32-23)17-5-3-16(4-6-17)12-28-10-9-18(24)13-28/h3-8,11,14-15,18H,9-10,12-13H2,1-2H3,(H,26,27)(H2,25,29,30)/t18-/m1/s1
InChIKeyAEOFGJHAYFKYEM-GOSISDBHSA-N
XLogP4.53
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of 3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide (CID 71471655) is 3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for 3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for 3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide is CC(C)Oc1ccc(S(N)(=O)=O)cc1Nc1nc(-c2ccc(CN3CC[C@@H](F)C3)cc2)cs1.
What is the InChIKey of 3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is AEOFGJHAYFKYEM-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27FN4O3S2/c1-15(2)31-22-8-7-19(33(25,29)30)11-20(22)26-23-27-21(14-32-23)17-5-3-16(4-6-17)12-28-10-9-18(24)13-28/h3-8,11,14-15,18H,9-10,12-13H2,1-2H3,(H,26,27)(H2,25,29,30)/t18-/m1/s1.
What are the key properties of 3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 490.63 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 71471655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).