N-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide

C31H45N3O3S — CID 67038742

IUPACN-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide
SMILESCCCCN(C(=O)CC1CCCCC1)C1CCN(Cc2cccc(-c3ccc(NS(C)(=O)=O)cc3)c2)CC1
InChIInChI=1S/C31H45N3O3S/c1-3-4-19-34(31(35)23-25-9-6-5-7-10-25)30-17-20-33(21-18-30)24-26-11-8-12-28(22-26)27-13-15-29(16-14-27)32-38(2,36)37/h8,11-16,22,25,30,32H,3-7,9-10,17-21,23-24H2,1-2H3
InChIKeyMLAHHKKWWNJZRW-UHFFFAOYSA-N
MW539.79 g/mol
LogP6.29
Rot. Bonds11

About N-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide

N-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide (PubChem CID 67038742) has the molecular formula C31H45N3O3S and a molecular weight of 539.79 g/mol. Its IUPAC name is N-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide
PubChem CID67038742
Molecular FormulaC31H45N3O3S
Molecular Weight539.79 g/mol
Exact Mass539.32
IUPAC NameN-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide
SMILESCCCCN(C(=O)CC1CCCCC1)C1CCN(Cc2cccc(-c3ccc(NS(C)(=O)=O)cc3)c2)CC1
InChIInChI=1S/C31H45N3O3S/c1-3-4-19-34(31(35)23-25-9-6-5-7-10-25)30-17-20-33(21-18-30)24-26-11-8-12-28(22-26)27-13-15-29(16-14-27)32-38(2,36)37/h8,11-16,22,25,30,32H,3-7,9-10,17-21,23-24H2,1-2H3
InChIKeyMLAHHKKWWNJZRW-UHFFFAOYSA-N
XLogP6.29
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.79
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide
CID 67037769
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
N-butyl-2-cyclohexyl-N-[1-[[2-(methanesulfonamido)-3-phenylphenyl]methyl]piperidin-4-yl]acetamide
CID 142676874
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-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride
CID 67037638
1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038204
1-butyl-1-cyclopentyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676893
1-butyl-3-(3-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038778
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-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038316

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide (CID 67038742) is N-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide is CCCCN(C(=O)CC1CCCCC1)C1CCN(Cc2cccc(-c3ccc(NS(C)(=O)=O)cc3)c2)CC1.
What is the InChIKey of N-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide?
The InChIKey is MLAHHKKWWNJZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O3S/c1-3-4-19-34(31(35)23-25-9-6-5-7-10-25)30-17-20-33(21-18-30)24-26-11-8-12-28(22-26)27-13-15-29(16-14-27)32-38(2,36)37/h8,11-16,22,25,30,32H,3-7,9-10,17-21,23-24H2,1-2H3.
What are the key properties of N-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide?
N-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide has a molecular weight of 539.79 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 67038742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).