1-[(2S)-4-[3-(4-chlorophenyl)sulfinylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea

C21H28ClN5O3S — CID 11655683

IUPAC1-[(2S)-4-[3-(4-chlorophenyl)sulfinylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea
SMILESCn1nc(C2CC2)cc1NC(=O)N[C@H](CO)CCN1CC(S(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H28ClN5O3S/c1-26-20(10-19(25-26)14-2-3-14)24-21(29)23-16(13-28)8-9-27-11-18(12-27)31(30)17-6-4-15(22)5-7-17/h4-7,10,14,16,18,28H,2-3,8-9,11-13H2,1H3,(H2,23,24,29)/t16-,31?/m0/s1
InChIKeyAAVBKFKPVVCJNJ-YDIHDLSKSA-N
MW466.01 g/mol
LogP2.32
Rot. Bonds9

About 1-[(2S)-4-[3-(4-chlorophenyl)sulfinylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea

1-[(2S)-4-[3-(4-chlorophenyl)sulfinylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea (PubChem CID 11655683) has the molecular formula C21H28ClN5O3S and a molecular weight of 466.01 g/mol. Its IUPAC name is 1-[(2S)-4-[3-(4-chlorophenyl)sulfinylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(2S)-4-[3-(4-chlorophenyl)sulfinylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea
PubChem CID11655683
Molecular FormulaC21H28ClN5O3S
Molecular Weight466.01 g/mol
Exact Mass465.16
IUPAC Name1-[(2S)-4-[3-(4-chlorophenyl)sulfinylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea
SMILESCn1nc(C2CC2)cc1NC(=O)N[C@H](CO)CCN1CC(S(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H28ClN5O3S/c1-26-20(10-19(25-26)14-2-3-14)24-21(29)23-16(13-28)8-9-27-11-18(12-27)31(30)17-6-4-15(22)5-7-17/h4-7,10,14,16,18,28H,2-3,8-9,11-13H2,1H3,(H2,23,24,29)/t16-,31?/m0/s1
InChIKeyAAVBKFKPVVCJNJ-YDIHDLSKSA-N
XLogP2.32
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[3-(4-chlorophenyl)sulfinylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea?
The IUPAC name of 1-[(2S)-4-[3-(4-chlorophenyl)sulfinylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea (CID 11655683) is 1-[(2S)-4-[3-(4-chlorophenyl)sulfinylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(2S)-4-[3-(4-chlorophenyl)sulfinylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(2S)-4-[3-(4-chlorophenyl)sulfinylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea is Cn1nc(C2CC2)cc1NC(=O)N[C@H](CO)CCN1CC(S(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(2S)-4-[3-(4-chlorophenyl)sulfinylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea?
The InChIKey is AAVBKFKPVVCJNJ-YDIHDLSKSA-N. The full InChI is InChI=1S/C21H28ClN5O3S/c1-26-20(10-19(25-26)14-2-3-14)24-21(29)23-16(13-28)8-9-27-11-18(12-27)31(30)17-6-4-15(22)5-7-17/h4-7,10,14,16,18,28H,2-3,8-9,11-13H2,1H3,(H2,23,24,29)/t16-,31?/m0/s1.
What are the key properties of 1-[(2S)-4-[3-(4-chlorophenyl)sulfinylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea?
1-[(2S)-4-[3-(4-chlorophenyl)sulfinylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea has a molecular weight of 466.01 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[3-(4-chlorophenyl)sulfinylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea is sourced from PubChem (CID 11655683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).