N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide

C18H22F2N4O4S2 — CID 142687589

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
SMILESC[C@H](O)[C@@H](C)Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C18H22F2N4O4S2/c1-11(25)12(2)28-16-9-15(23-30(26,27)24-7-4-8-24)21-18(22-16)29-10-13-5-3-6-14(19)17(13)20/h3,5-6,9,11-12,25H,4,7-8,10H2,1-2H3,(H,21,22,23)/t11-,12+/m0/s1
InChIKeyRPZNTPKXYJJKJT-NWDGAFQWSA-N
MW460.53 g/mol
LogP2.56
Rot. Bonds9

About N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide (PubChem CID 142687589) has the molecular formula C18H22F2N4O4S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
PubChem CID142687589
Molecular FormulaC18H22F2N4O4S2
Molecular Weight460.53 g/mol
Exact Mass460.11
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
SMILESC[C@H](O)[C@@H](C)Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C18H22F2N4O4S2/c1-11(25)12(2)28-16-9-15(23-30(26,27)24-7-4-8-24)21-18(22-16)29-10-13-5-3-6-14(19)17(13)20/h3,5-6,9,11-12,25H,4,7-8,10H2,1-2H3,(H,21,22,23)/t11-,12+/m0/s1
InChIKeyRPZNTPKXYJJKJT-NWDGAFQWSA-N
XLogP2.56
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide (CID 142687589) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide is C[C@H](O)[C@@H](C)Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide?
The InChIKey is RPZNTPKXYJJKJT-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H22F2N4O4S2/c1-11(25)12(2)28-16-9-15(23-30(26,27)24-7-4-8-24)21-18(22-16)29-10-13-5-3-6-14(19)17(13)20/h3,5-6,9,11-12,25H,4,7-8,10H2,1-2H3,(H,21,22,23)/t11-,12+/m0/s1.
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide has a molecular weight of 460.53 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 142687589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).