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

C17H21F2N5O4S2 — CID 59149648

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]azetidine-1-sulfonamide
SMILESO=S(=O)(Nc1cc(NCC(O)CO)nc(SCc2cccc(F)c2F)n1)N1CCC1
InChIInChI=1S/C17H21F2N5O4S2/c18-13-4-1-3-11(16(13)19)10-29-17-21-14(20-8-12(26)9-25)7-15(22-17)23-30(27,28)24-5-2-6-24/h1,3-4,7,12,25-26H,2,5-6,8-10H2,(H2,20,21,22,23)
InChIKeyWRTQJNGIEPHWMY-UHFFFAOYSA-N
MW461.52 g/mol
LogP1.17
Rot. Bonds10

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

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]azetidine-1-sulfonamide (PubChem CID 59149648) has the molecular formula C17H21F2N5O4S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]azetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]azetidine-1-sulfonamide
PubChem CID59149648
Molecular FormulaC17H21F2N5O4S2
Molecular Weight461.52 g/mol
Exact Mass461.10
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]azetidine-1-sulfonamide
SMILESO=S(=O)(Nc1cc(NCC(O)CO)nc(SCc2cccc(F)c2F)n1)N1CCC1
InChIInChI=1S/C17H21F2N5O4S2/c18-13-4-1-3-11(16(13)19)10-29-17-21-14(20-8-12(26)9-25)7-15(22-17)23-30(27,28)24-5-2-6-24/h1,3-4,7,12,25-26H,2,5-6,8-10H2,(H2,20,21,22,23)
InChIKeyWRTQJNGIEPHWMY-UHFFFAOYSA-N
XLogP1.17
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]azetidine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]azetidine-1-sulfonamide (CID 59149648) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]azetidine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]azetidine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]azetidine-1-sulfonamide is O=S(=O)(Nc1cc(NCC(O)CO)nc(SCc2cccc(F)c2F)n1)N1CCC1.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]azetidine-1-sulfonamide?
The InChIKey is WRTQJNGIEPHWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O4S2/c18-13-4-1-3-11(16(13)19)10-29-17-21-14(20-8-12(26)9-25)7-15(22-17)23-30(27,28)24-5-2-6-24/h1,3-4,7,12,25-26H,2,5-6,8-10H2,(H2,20,21,22,23).
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]azetidine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]azetidine-1-sulfonamide has a molecular weight of 461.52 g/mol, XLogP of 1.17, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,3-dihydroxypropylamino)pyrimidin-4-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 59149648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).