1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3,5-dimethoxyphenyl)urea

C22H28ClN3O4S — CID 69358202

IUPAC1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3,5-dimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)N[C@H](CO)CCN2CC(Sc3ccc(Cl)cc3)C2)cc(OC)c1
InChIInChI=1S/C22H28ClN3O4S/c1-29-18-9-17(10-19(11-18)30-2)25-22(28)24-16(14-27)7-8-26-12-21(13-26)31-20-5-3-15(23)4-6-20/h3-6,9-11,16,21,27H,7-8,12-14H2,1-2H3,(H2,24,25,28)/t16-/m0/s1
InChIKeyDKVJKVVDVHQWHA-INIZCTEOSA-N
MW466.00 g/mol
LogP3.71
Rot. Bonds10

About 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3,5-dimethoxyphenyl)urea

1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3,5-dimethoxyphenyl)urea (PubChem CID 69358202) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3,5-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3,5-dimethoxyphenyl)urea
PubChem CID69358202
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3,5-dimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)N[C@H](CO)CCN2CC(Sc3ccc(Cl)cc3)C2)cc(OC)c1
InChIInChI=1S/C22H28ClN3O4S/c1-29-18-9-17(10-19(11-18)30-2)25-22(28)24-16(14-27)7-8-26-12-21(13-26)31-20-5-3-15(23)4-6-20/h3-6,9-11,16,21,27H,7-8,12-14H2,1-2H3,(H2,24,25,28)/t16-/m0/s1
InChIKeyDKVJKVVDVHQWHA-INIZCTEOSA-N
XLogP3.71
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 5080990
tert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate
CID 69410725
1-[(2S)-4-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea
CID 69357484
1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)urea
CID 69357842
1-[4-[3-[(S)-(4-chlorophenyl)sulfinyl]azetidin-1-yl]-1-hydroxybutan-2-yl]-3-(5-ethyl-1,2-oxazol-3-yl)urea
CID 69359197
1-(3,5-dichlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869520
(2R)-2-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 51856535
1-(4-chlorophenyl)-3-[(3,5-dimethoxyphenyl)methyl]urea
CID 23819690
1-(4-chlorophenyl)-3-(4-hydroxy-1-methoxybutan-2-yl)urea
CID 113240168
1-(3,5-dimethoxyphenyl)-3-(1-phenylethyl)urea
CID 108869391
3-(4-chlorophenyl)sulfanyl-N,N-dimethylazetidine-1-carboxamide
CID 15053378
2-(4-chlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 43390409

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3,5-dimethoxyphenyl)urea?
The IUPAC name of 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3,5-dimethoxyphenyl)urea (CID 69358202) is 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3,5-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3,5-dimethoxyphenyl)urea?
The canonical SMILES for 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3,5-dimethoxyphenyl)urea is COc1cc(NC(=O)N[C@H](CO)CCN2CC(Sc3ccc(Cl)cc3)C2)cc(OC)c1.
What is the InChIKey of 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3,5-dimethoxyphenyl)urea?
The InChIKey is DKVJKVVDVHQWHA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c1-29-18-9-17(10-19(11-18)30-2)25-22(28)24-16(14-27)7-8-26-12-21(13-26)31-20-5-3-15(23)4-6-20/h3-6,9-11,16,21,27H,7-8,12-14H2,1-2H3,(H2,24,25,28)/t16-/m0/s1.
What are the key properties of 1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3,5-dimethoxyphenyl)urea?
1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3,5-dimethoxyphenyl)urea has a molecular weight of 466.00 g/mol, XLogP of 3.71, 10 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)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3,5-dimethoxyphenyl)urea is sourced from PubChem (CID 69358202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).