N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide

C33H49N3O4S — CID 67038090

IUPACN-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide
SMILESCCCCN(C(=O)CC1CCCCC1)C1CCN(Cc2ccc(Oc3c(C)cc(NS(C)(=O)=O)cc3C)cc2)CC1
InChIInChI=1S/C33H49N3O4S/c1-5-6-18-36(32(37)23-27-10-8-7-9-11-27)30-16-19-35(20-17-30)24-28-12-14-31(15-13-28)40-33-25(2)21-29(22-26(33)3)34-41(4,38)39/h12-15,21-22,27,30,34H,5-11,16-20,23-24H2,1-4H3
InChIKeyMRRHNEWSZRRZNZ-UHFFFAOYSA-N
MW583.84 g/mol
LogP7.03
Rot. Bonds12

About N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide

N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide (PubChem CID 67038090) has the molecular formula C33H49N3O4S and a molecular weight of 583.84 g/mol. Its IUPAC name is N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide
PubChem CID67038090
Molecular FormulaC33H49N3O4S
Molecular Weight583.84 g/mol
Exact Mass583.34
IUPAC NameN-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide
SMILESCCCCN(C(=O)CC1CCCCC1)C1CCN(Cc2ccc(Oc3c(C)cc(NS(C)(=O)=O)cc3C)cc2)CC1
InChIInChI=1S/C33H49N3O4S/c1-5-6-18-36(32(37)23-27-10-8-7-9-11-27)30-16-19-35(20-17-30)24-28-12-14-31(15-13-28)40-33-25(2)21-29(22-26(33)3)34-41(4,38)39/h12-15,21-22,27,30,34H,5-11,16-20,23-24H2,1-4H3
InChIKeyMRRHNEWSZRRZNZ-UHFFFAOYSA-N
XLogP7.03
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.84
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide 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
2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride
CID 67458070
2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride
CID 67038100
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-[[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
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
1-butyl-3-cyclopropyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038842
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
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pentylurea;hydrochloride
CID 67038536

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide (CID 67038090) is N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide is CCCCN(C(=O)CC1CCCCC1)C1CCN(Cc2ccc(Oc3c(C)cc(NS(C)(=O)=O)cc3C)cc2)CC1.
What is the InChIKey of N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide?
The InChIKey is MRRHNEWSZRRZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O4S/c1-5-6-18-36(32(37)23-27-10-8-7-9-11-27)30-16-19-35(20-17-30)24-28-12-14-31(15-13-28)40-33-25(2)21-29(22-26(33)3)34-41(4,38)39/h12-15,21-22,27,30,34H,5-11,16-20,23-24H2,1-4H3.
What are the key properties of N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide?
N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide has a molecular weight of 583.84 g/mol, XLogP of 7.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 67038090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).