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

C30H46Cl2N4O4S — CID 67038168

IUPACN-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride
SMILESCCCCC(C(=O)NC1CCCCC1)N1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C30H44N4O4S.2ClH/c1-3-4-10-29(30(35)31-25-8-6-5-7-9-25)34-21-19-33(20-22-34)23-24-11-15-27(16-12-24)38-28-17-13-26(14-18-28)32-39(2,36)37;;/h11-18,25,29,32H,3-10,19-23H2,1-2H3,(H,31,35);2*1H
InChIKeyWLQSPHXMQXIURJ-UHFFFAOYSA-N
MW629.70 g/mol
LogP5.82
Rot. Bonds12

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

N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride (PubChem CID 67038168) has the molecular formula C30H46Cl2N4O4S and a molecular weight of 629.70 g/mol. Its IUPAC name is N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride.

Molecular Properties

Compound NameN-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride
PubChem CID67038168
Molecular FormulaC30H46Cl2N4O4S
Molecular Weight629.70 g/mol
Exact Mass628.26
IUPAC NameN-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride
SMILESCCCCC(C(=O)NC1CCCCC1)N1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C30H44N4O4S.2ClH/c1-3-4-10-29(30(35)31-25-8-6-5-7-9-25)34-21-19-33(20-22-34)23-24-11-15-27(16-12-24)38-28-17-13-26(14-18-28)32-39(2,36)37;;/h11-18,25,29,32H,3-10,19-23H2,1-2H3,(H,31,35);2*1H
InChIKeyWLQSPHXMQXIURJ-UHFFFAOYSA-N
XLogP5.82
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.70
LogP ≤ 55.82
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]pentanamide;dihydrochloride
CID 67037663
N-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride
CID 67038771
1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037946
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
N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide
CID 142676608
1-butyl-3-cyclopropyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038842
3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea
CID 142676971
3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride
CID 67038765
N-[4-[4-[[4-(butylamino)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 58688850
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)urea;hydrochloride
CID 67038281
1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142677054

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride?
The IUPAC name of N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride (CID 67038168) is N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride.
What is the SMILES notation for N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride?
The canonical SMILES for N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride is CCCCC(C(=O)NC1CCCCC1)N1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.Cl.
What is the InChIKey of N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride?
The InChIKey is WLQSPHXMQXIURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O4S.2ClH/c1-3-4-10-29(30(35)31-25-8-6-5-7-9-25)34-21-19-33(20-22-34)23-24-11-15-27(16-12-24)38-28-17-13-26(14-18-28)32-39(2,36)37;;/h11-18,25,29,32H,3-10,19-23H2,1-2H3,(H,31,35);2*1H.
What are the key properties of N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride?
N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride has a molecular weight of 629.70 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride is sourced from PubChem (CID 67038168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).