2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride

C32H46ClN3O6S — CID 67458070

IUPAC2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride
SMILESCCCCN(C(=O)CC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3C(=O)O)cc2)CC1.Cl
InChIInChI=1S/C32H45N3O6S.ClH/c1-3-4-18-35(31(36)21-24-8-6-5-7-9-24)27-16-19-34(20-17-27)23-25-10-13-28(14-11-25)41-30-15-12-26(33-42(2,39)40)22-29(30)32(37)38;/h10-15,22,24,27,33H,3-9,16-21,23H2,1-2H3,(H,37,38);1H
InChIKeyZKHUISWTKQIYDK-UHFFFAOYSA-N
MW636.26 g/mol
LogP6.53
Rot. Bonds13

About 2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride

2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride (PubChem CID 67458070) has the molecular formula C32H46ClN3O6S and a molecular weight of 636.26 g/mol. Its IUPAC name is 2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride
PubChem CID67458070
Molecular FormulaC32H46ClN3O6S
Molecular Weight636.26 g/mol
Exact Mass635.28
IUPAC Name2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride
SMILESCCCCN(C(=O)CC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3C(=O)O)cc2)CC1.Cl
InChIInChI=1S/C32H45N3O6S.ClH/c1-3-4-18-35(31(36)21-24-8-6-5-7-9-24)27-16-19-34(20-17-27)23-25-10-13-28(14-11-25)41-30-15-12-26(33-42(2,39)40)22-29(30)32(37)38;/h10-15,22,24,27,33H,3-9,16-21,23H2,1-2H3,(H,37,38);1H
InChIKeyZKHUISWTKQIYDK-UHFFFAOYSA-N
XLogP6.53
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.26
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride with MolForge

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Related Compounds

2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid
CID 67458071
N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride
CID 67037638
N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide
CID 67038090
N-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide
CID 67038742
1-butyl-1-cyclopentyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676893
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pentylurea;hydrochloride
CID 67038536
1-butyl-3-cyclopropyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038842
5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid
CID 67038647
2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide
CID 67038323
1-butyl-3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038316
N-butyl-N-(cyclohexylmethyl)-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine-4-carboxamide
CID 67037683
1-butyl-3-hexyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037953

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride?
The IUPAC name of 2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride (CID 67458070) is 2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride.
What is the SMILES notation for 2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride?
The canonical SMILES for 2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride is CCCCN(C(=O)CC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3C(=O)O)cc2)CC1.Cl.
What is the InChIKey of 2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride?
The InChIKey is ZKHUISWTKQIYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O6S.ClH/c1-3-4-18-35(31(36)21-24-8-6-5-7-9-24)27-16-19-34(20-17-27)23-25-10-13-28(14-11-25)41-30-15-12-26(33-42(2,39)40)22-29(30)32(37)38;/h10-15,22,24,27,33H,3-9,16-21,23H2,1-2H3,(H,37,38);1H.
What are the key properties of 2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride?
2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride has a molecular weight of 636.26 g/mol, XLogP of 6.53, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride is sourced from PubChem (CID 67458070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).