N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]azetidine-1-sulfonamide

C17H20F2N4O5S2 — CID 11583486

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]azetidine-1-sulfonamide
SMILESO=S(=O)(Nc1cc(OC[C@@H](O)CO)nc(SCc2cccc(F)c2F)n1)N1CCC1
InChIInChI=1S/C17H20F2N4O5S2/c18-13-4-1-3-11(16(13)19)10-29-17-20-14(22-30(26,27)23-5-2-6-23)7-15(21-17)28-9-12(25)8-24/h1,3-4,7,12,24-25H,2,5-6,8-10H2,(H,20,21,22)/t12-/m0/s1
InChIKeySTRBDUGJKNQVIH-LBPRGKRZSA-N
MW462.50 g/mol
LogP1.14
Rot. Bonds10

About N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]azetidine-1-sulfonamide

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]azetidine-1-sulfonamide (PubChem CID 11583486) has the molecular formula C17H20F2N4O5S2 and a molecular weight of 462.50 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]azetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]azetidine-1-sulfonamide
PubChem CID11583486
Molecular FormulaC17H20F2N4O5S2
Molecular Weight462.50 g/mol
Exact Mass462.08
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]azetidine-1-sulfonamide
SMILESO=S(=O)(Nc1cc(OC[C@@H](O)CO)nc(SCc2cccc(F)c2F)n1)N1CCC1
InChIInChI=1S/C17H20F2N4O5S2/c18-13-4-1-3-11(16(13)19)10-29-17-20-14(22-30(26,27)23-5-2-6-23)7-15(21-17)28-9-12(25)8-24/h1,3-4,7,12,24-25H,2,5-6,8-10H2,(H,20,21,22)/t12-/m0/s1
InChIKeySTRBDUGJKNQVIH-LBPRGKRZSA-N
XLogP1.14
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]azetidine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]azetidine-1-sulfonamide (CID 11583486) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]azetidine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]azetidine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]azetidine-1-sulfonamide is O=S(=O)(Nc1cc(OC[C@@H](O)CO)nc(SCc2cccc(F)c2F)n1)N1CCC1.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]azetidine-1-sulfonamide?
The InChIKey is STRBDUGJKNQVIH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20F2N4O5S2/c18-13-4-1-3-11(16(13)19)10-29-17-20-14(22-30(26,27)23-5-2-6-23)7-15(21-17)28-9-12(25)8-24/h1,3-4,7,12,24-25H,2,5-6,8-10H2,(H,20,21,22)/t12-/m0/s1.
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]azetidine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]azetidine-1-sulfonamide has a molecular weight of 462.50 g/mol, XLogP of 1.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 11583486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).