1-[(2S)-4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1,2-oxazol-5-yl)urea

C19H25ClN4O5S — CID 69360520

IUPAC1-[(2S)-4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1,2-oxazol-5-yl)urea
SMILESCCc1cc(NC(=O)N[C@H](CO)CCN2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)on1
InChIInChI=1S/C19H25ClN4O5S/c1-2-14-9-18(29-23-14)22-19(26)21-15(12-25)7-8-24-10-17(11-24)30(27,28)16-5-3-13(20)4-6-16/h3-6,9,15,17,25H,2,7-8,10-12H2,1H3,(H2,21,22,26)/t15-/m0/s1
InChIKeyGYKKVCWMJOOEAD-HNNXBMFYSA-N
MW456.95 g/mol
LogP1.92
Rot. Bonds9

About 1-[(2S)-4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1,2-oxazol-5-yl)urea

1-[(2S)-4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1,2-oxazol-5-yl)urea (PubChem CID 69360520) has the molecular formula C19H25ClN4O5S and a molecular weight of 456.95 g/mol. Its IUPAC name is 1-[(2S)-4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1,2-oxazol-5-yl)urea.

Molecular Properties

Compound Name1-[(2S)-4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1,2-oxazol-5-yl)urea
PubChem CID69360520
Molecular FormulaC19H25ClN4O5S
Molecular Weight456.95 g/mol
Exact Mass456.12
IUPAC Name1-[(2S)-4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1,2-oxazol-5-yl)urea
SMILESCCc1cc(NC(=O)N[C@H](CO)CCN2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)on1
InChIInChI=1S/C19H25ClN4O5S/c1-2-14-9-18(29-23-14)22-19(26)21-15(12-25)7-8-24-10-17(11-24)30(27,28)16-5-3-13(20)4-6-16/h3-6,9,15,17,25H,2,7-8,10-12H2,1H3,(H2,21,22,26)/t15-/m0/s1
InChIKeyGYKKVCWMJOOEAD-HNNXBMFYSA-N
XLogP1.92
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1,2-oxazol-5-yl)urea?
The IUPAC name of 1-[(2S)-4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1,2-oxazol-5-yl)urea (CID 69360520) is 1-[(2S)-4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1,2-oxazol-5-yl)urea.
What is the SMILES notation for 1-[(2S)-4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1,2-oxazol-5-yl)urea?
The canonical SMILES for 1-[(2S)-4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1,2-oxazol-5-yl)urea is CCc1cc(NC(=O)N[C@H](CO)CCN2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)on1.
What is the InChIKey of 1-[(2S)-4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1,2-oxazol-5-yl)urea?
The InChIKey is GYKKVCWMJOOEAD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25ClN4O5S/c1-2-14-9-18(29-23-14)22-19(26)21-15(12-25)7-8-24-10-17(11-24)30(27,28)16-5-3-13(20)4-6-16/h3-6,9,15,17,25H,2,7-8,10-12H2,1H3,(H2,21,22,26)/t15-/m0/s1.
What are the key properties of 1-[(2S)-4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1,2-oxazol-5-yl)urea?
1-[(2S)-4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1,2-oxazol-5-yl)urea has a molecular weight of 456.95 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-ethyl-1,2-oxazol-5-yl)urea is sourced from PubChem (CID 69360520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).