(2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide

C22H27ClN6O5S — CID 155052165

IUPAC(2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)[C@@H](C)C(OC)c2ncc(Cl)cn2)nnc1[C@@H]1CCOC1
InChIInChI=1S/C22H27ClN6O5S/c1-13(19(33-4)20-24-10-15(23)11-25-20)35(30)28-22-27-26-21(14-8-9-34-12-14)29(22)18-16(31-2)6-5-7-17(18)32-3/h5-7,10-11,13-14,19H,8-9,12H2,1-4H3,(H,27,28)/t13-,14+,19?,35?/m0/s1
InChIKeyNKRGSHGTUXZCKT-JISQONIFSA-N
MW523.02 g/mol
LogP3.08
Rot. Bonds10

About (2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide

(2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide (PubChem CID 155052165) has the molecular formula C22H27ClN6O5S and a molecular weight of 523.02 g/mol. Its IUPAC name is (2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide.

Molecular Properties

Compound Name(2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
PubChem CID155052165
Molecular FormulaC22H27ClN6O5S
Molecular Weight523.02 g/mol
Exact Mass522.15
IUPAC Name(2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)[C@@H](C)C(OC)c2ncc(Cl)cn2)nnc1[C@@H]1CCOC1
InChIInChI=1S/C22H27ClN6O5S/c1-13(19(33-4)20-24-10-15(23)11-25-20)35(30)28-22-27-26-21(14-8-9-34-12-14)29(22)18-16(31-2)6-5-7-17(18)32-3/h5-7,10-11,13-14,19H,8-9,12H2,1-4H3,(H,27,28)/t13-,14+,19?,35?/m0/s1
InChIKeyNKRGSHGTUXZCKT-JISQONIFSA-N
XLogP3.08
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.02
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide?
The IUPAC name of (2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide (CID 155052165) is (2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide.
What is the SMILES notation for (2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide?
The canonical SMILES for (2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide is COc1cccc(OC)c1-n1c(NS(=O)[C@@H](C)C(OC)c2ncc(Cl)cn2)nnc1[C@@H]1CCOC1.
What is the InChIKey of (2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide?
The InChIKey is NKRGSHGTUXZCKT-JISQONIFSA-N. The full InChI is InChI=1S/C22H27ClN6O5S/c1-13(19(33-4)20-24-10-15(23)11-25-20)35(30)28-22-27-26-21(14-8-9-34-12-14)29(22)18-16(31-2)6-5-7-17(18)32-3/h5-7,10-11,13-14,19H,8-9,12H2,1-4H3,(H,27,28)/t13-,14+,19?,35?/m0/s1.
What are the key properties of (2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide?
(2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide has a molecular weight of 523.02 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide is sourced from PubChem (CID 155052165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).