1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea

C16H24ClN3O4S — CID 36976502

IUPAC1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea
SMILESCCS(=O)(=O)N1CCC(NC(=O)NC[C@@H](O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H24ClN3O4S/c1-2-25(23,24)20-9-7-14(8-10-20)19-16(22)18-11-15(21)12-3-5-13(17)6-4-12/h3-6,14-15,21H,2,7-11H2,1H3,(H2,18,19,22)/t15-/m1/s1
InChIKeyLPTOJUPOEILIIL-OAHLLOKOSA-N
MW389.91 g/mol
LogP1.49
Rot. Bonds6

About 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea

1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea (PubChem CID 36976502) has the molecular formula C16H24ClN3O4S and a molecular weight of 389.91 g/mol. Its IUPAC name is 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea
PubChem CID36976502
Molecular FormulaC16H24ClN3O4S
Molecular Weight389.91 g/mol
Exact Mass389.12
IUPAC Name1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea
SMILESCCS(=O)(=O)N1CCC(NC(=O)NC[C@@H](O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H24ClN3O4S/c1-2-25(23,24)20-9-7-14(8-10-20)19-16(22)18-11-15(21)12-3-5-13(17)6-4-12/h3-6,14-15,21H,2,7-11H2,1H3,(H2,18,19,22)/t15-/m1/s1
InChIKeyLPTOJUPOEILIIL-OAHLLOKOSA-N
XLogP1.49
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-chlorophenyl)ethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 42954561
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-cyclohexylurea
CID 14458365
1-(3-ethyl-2-hydroxypentyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 71931720
1-benzyl-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 32525222
2-(4-chlorophenoxy)-N-(1-ethylsulfonylpiperidin-4-yl)acetamide
CID 108561456
N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 27782107
1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea
CID 36520658
1-cyclopentyl-3-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]urea
CID 97106056
1-cyclopentyl-3-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]urea
CID 71803751
N-(4-chlorophenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027094
1-cyclopentyl-3-[(2S)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]urea
CID 129373790
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 110887524

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea (CID 36976502) is 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea is CCS(=O)(=O)N1CCC(NC(=O)NC[C@@H](O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea?
The InChIKey is LPTOJUPOEILIIL-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24ClN3O4S/c1-2-25(23,24)20-9-7-14(8-10-20)19-16(22)18-11-15(21)12-3-5-13(17)6-4-12/h3-6,14-15,21H,2,7-11H2,1H3,(H2,18,19,22)/t15-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea?
1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea has a molecular weight of 389.91 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 36976502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).