1-cyclohexyl-3-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]urea

C22H29N3O4S — CID 21007706

IUPAC1-cyclohexyl-3-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]urea
SMILESCCOc1ccc(S(=O)(=O)C(CNC(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C22H29N3O4S/c1-2-29-19-10-12-20(13-11-19)30(27,28)21(17-7-6-14-23-15-17)16-24-22(26)25-18-8-4-3-5-9-18/h6-7,10-15,18,21H,2-5,8-9,16H2,1H3,(H2,24,25,26)
InChIKeyJNEXUSKQKBQYHW-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.63
Rot. Bonds8

About 1-cyclohexyl-3-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]urea

1-cyclohexyl-3-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]urea (PubChem CID 21007706) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]urea
PubChem CID21007706
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name1-cyclohexyl-3-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]urea
SMILESCCOc1ccc(S(=O)(=O)C(CNC(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C22H29N3O4S/c1-2-29-19-10-12-20(13-11-19)30(27,28)21(17-7-6-14-23-15-17)16-24-22(26)25-18-8-4-3-5-9-18/h6-7,10-15,18,21H,2-5,8-9,16H2,1H3,(H2,24,25,26)
InChIKeyJNEXUSKQKBQYHW-UHFFFAOYSA-N
XLogP3.63
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-N'-cyclohexyloxamide
CID 9154333
N-[(2S)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-N'-cyclopentyloxamide
CID 9154296
4-chloro-N-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 21007712
4-tert-butyl-N-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 21007693
N-[(2S)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]cyclohexanecarboxamide
CID 9153281
N-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylpropanamide
CID 9156623
N'-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-N-propyloxamide
CID 9156929
N'-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-N-(2-methylpropyl)oxamide
CID 9156975
N'-cyclohexyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]oxamide
CID 9152883
N-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-pyridin-3-ylethyl]cyclopropanecarboxamide
CID 9157831
2-(4-chlorophenoxy)-N-[(2R)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]acetamide
CID 40794323
2-(4-chlorophenoxy)-N-[2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]acetamide
CID 16957820

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]urea?
The IUPAC name of 1-cyclohexyl-3-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]urea (CID 21007706) is 1-cyclohexyl-3-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]urea is CCOc1ccc(S(=O)(=O)C(CNC(=O)NC2CCCCC2)c2cccnc2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]urea?
The InChIKey is JNEXUSKQKBQYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-2-29-19-10-12-20(13-11-19)30(27,28)21(17-7-6-14-23-15-17)16-24-22(26)25-18-8-4-3-5-9-18/h6-7,10-15,18,21H,2-5,8-9,16H2,1H3,(H2,24,25,26).
What are the key properties of 1-cyclohexyl-3-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]urea?
1-cyclohexyl-3-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]urea has a molecular weight of 431.56 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(4-ethoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]urea is sourced from PubChem (CID 21007706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).