3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea

C30H44N4O5S — CID 67038312

IUPAC3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)NCC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C30H44N4O5S/c1-38-21-20-34(30(35)31-22-24-6-4-3-5-7-24)27-16-18-33(19-17-27)23-25-8-12-28(13-9-25)39-29-14-10-26(11-15-29)32-40(2,36)37/h8-15,24,27,32H,3-7,16-23H2,1-2H3,(H,31,35)
InChIKeyONUKIQBXCWAZCP-UHFFFAOYSA-N
MW572.77 g/mol
LogP5.05
Rot. Bonds12

About 3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea

3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea (PubChem CID 67038312) has the molecular formula C30H44N4O5S and a molecular weight of 572.77 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea
PubChem CID67038312
Molecular FormulaC30H44N4O5S
Molecular Weight572.77 g/mol
Exact Mass572.30
IUPAC Name3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)NCC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C30H44N4O5S/c1-38-21-20-34(30(35)31-22-24-6-4-3-5-7-24)27-16-18-33(19-17-27)23-25-8-12-28(13-9-25)39-29-14-10-26(11-15-29)32-40(2,36)37/h8-15,24,27,32H,3-7,16-23H2,1-2H3,(H,31,35)
InChIKeyONUKIQBXCWAZCP-UHFFFAOYSA-N
XLogP5.05
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea with MolForge

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Related Compounds

3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037786
4-[cyclohexylmethylcarbamoyl(2-methoxyethyl)amino]-1-[[4-[4-[(sulfinatoamino)methyl]phenoxy]phenyl]methyl]piperidine
CID 91400892
1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride
CID 87408037
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea
CID 67037838
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea;hydrochloride
CID 67037837
1,3-diethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67037814
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pentylurea;hydrochloride
CID 67038536
1-butyl-3-hexyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037953
1-butyl-1-cyclopentyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676893
3-cyclohexyl-1-(3-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67037954
1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037946
3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037854

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea?
The IUPAC name of 3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea (CID 67038312) is 3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea is COCCN(C(=O)NCC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of 3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea?
The InChIKey is ONUKIQBXCWAZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O5S/c1-38-21-20-34(30(35)31-22-24-6-4-3-5-7-24)27-16-18-33(19-17-27)23-25-8-12-28(13-9-25)39-29-14-10-26(11-15-29)32-40(2,36)37/h8-15,24,27,32H,3-7,16-23H2,1-2H3,(H,31,35).
What are the key properties of 3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea?
3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea has a molecular weight of 572.77 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 67038312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).