N-[6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide

C19H25FN4O5S2 — CID 71209601

IUPACN-[6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide
SMILESCC1CN(S(=O)(=O)Nc2cc(OC(C)[C@H](O)CO)nc(SCc3ccc(F)cc3)n2)C1
InChIInChI=1S/C19H25FN4O5S2/c1-12-8-24(9-12)31(27,28)23-17-7-18(29-13(2)16(26)10-25)22-19(21-17)30-11-14-3-5-15(20)6-4-14/h3-7,12-13,16,25-26H,8-11H2,1-2H3,(H,21,22,23)/t13?,16-/m1/s1
InChIKeyUCCNQCNIPRKLRP-FQNRMIAFSA-N
MW472.56 g/mol
LogP1.64
Rot. Bonds10

About N-[6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide

N-[6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide (PubChem CID 71209601) has the molecular formula C19H25FN4O5S2 and a molecular weight of 472.56 g/mol. Its IUPAC name is N-[6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide
PubChem CID71209601
Molecular FormulaC19H25FN4O5S2
Molecular Weight472.56 g/mol
Exact Mass472.13
IUPAC NameN-[6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide
SMILESCC1CN(S(=O)(=O)Nc2cc(OC(C)[C@H](O)CO)nc(SCc3ccc(F)cc3)n2)C1
InChIInChI=1S/C19H25FN4O5S2/c1-12-8-24(9-12)31(27,28)23-17-7-18(29-13(2)16(26)10-25)22-19(21-17)30-11-14-3-5-15(20)6-4-14/h3-7,12-13,16,25-26H,8-11H2,1-2H3,(H,21,22,23)/t13?,16-/m1/s1
InChIKeyUCCNQCNIPRKLRP-FQNRMIAFSA-N
XLogP1.64
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide?
The IUPAC name of N-[6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide (CID 71209601) is N-[6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide.
What is the SMILES notation for N-[6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide?
The canonical SMILES for N-[6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide is CC1CN(S(=O)(=O)Nc2cc(OC(C)[C@H](O)CO)nc(SCc3ccc(F)cc3)n2)C1.
What is the InChIKey of N-[6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide?
The InChIKey is UCCNQCNIPRKLRP-FQNRMIAFSA-N. The full InChI is InChI=1S/C19H25FN4O5S2/c1-12-8-24(9-12)31(27,28)23-17-7-18(29-13(2)16(26)10-25)22-19(21-17)30-11-14-3-5-15(20)6-4-14/h3-7,12-13,16,25-26H,8-11H2,1-2H3,(H,21,22,23)/t13?,16-/m1/s1.
What are the key properties of N-[6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide?
N-[6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide has a molecular weight of 472.56 g/mol, XLogP of 1.64, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide is sourced from PubChem (CID 71209601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).