N-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride

C31H48Cl2N4O4S — CID 67038771

IUPACN-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride
SMILESCCCCC(C(=O)NCC1CCCCC1)N1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C31H46N4O4S.2ClH/c1-3-4-10-30(31(36)32-23-25-8-6-5-7-9-25)35-21-19-34(20-22-35)24-26-11-15-28(16-12-26)39-29-17-13-27(14-18-29)33-40(2,37)38;;/h11-18,25,30,33H,3-10,19-24H2,1-2H3,(H,32,36);2*1H
InChIKeyLEZHIQMBRHKQGD-UHFFFAOYSA-N
MW643.72 g/mol
LogP6.07
Rot. Bonds13

About N-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride

N-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride (PubChem CID 67038771) has the molecular formula C31H48Cl2N4O4S and a molecular weight of 643.72 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride
PubChem CID67038771
Molecular FormulaC31H48Cl2N4O4S
Molecular Weight643.72 g/mol
Exact Mass642.28
IUPAC NameN-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride
SMILESCCCCC(C(=O)NCC1CCCCC1)N1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C31H46N4O4S.2ClH/c1-3-4-10-30(31(36)32-23-25-8-6-5-7-9-25)35-21-19-34(20-22-35)24-26-11-15-28(16-12-26)39-29-17-13-27(14-18-29)33-40(2,37)38;;/h11-18,25,30,33H,3-10,19-24H2,1-2H3,(H,32,36);2*1H
InChIKeyLEZHIQMBRHKQGD-UHFFFAOYSA-N
XLogP6.07
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.72
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride
CID 67038168
N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]pentanamide;dihydrochloride
CID 67037663
N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide
CID 142676608
N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride
CID 142676703
N-butyl-N-(cyclohexylmethyl)-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine-4-carboxamide
CID 67037683
3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride
CID 67038765
3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea
CID 67038312
1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037946
1-(2-cyclohexylethyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038433
N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]propanamide
CID 142676800
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037786
1-butyl-1-cyclopentyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676893

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride?
The IUPAC name of N-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride (CID 67038771) is N-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride?
The canonical SMILES for N-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride is CCCCC(C(=O)NCC1CCCCC1)N1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.Cl.
What is the InChIKey of N-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride?
The InChIKey is LEZHIQMBRHKQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O4S.2ClH/c1-3-4-10-30(31(36)32-23-25-8-6-5-7-9-25)35-21-19-34(20-22-35)24-26-11-15-28(16-12-26)39-29-17-13-27(14-18-29)33-40(2,37)38;;/h11-18,25,30,33H,3-10,19-24H2,1-2H3,(H,32,36);2*1H.
What are the key properties of N-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride?
N-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride has a molecular weight of 643.72 g/mol, XLogP of 6.07, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride is sourced from PubChem (CID 67038771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).