N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride

C31H47ClN4O4S — CID 142676703

IUPACN-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride
SMILESCCC(NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)C(=O)NCCC1CCCCC1.Cl
InChIInChI=1S/C31H46N4O4S.ClH/c1-3-30(31(36)32-20-17-24-7-5-4-6-8-24)33-26-18-21-35(22-19-26)23-25-9-13-28(14-10-25)39-29-15-11-27(12-16-29)34-40(2,37)38;/h9-16,24,26,30,33-34H,3-8,17-23H2,1-2H3,(H,32,36);1H
InChIKeyPIQXNKJUQPBDSW-UHFFFAOYSA-N
MW607.26 g/mol
LogP5.69
Rot. Bonds13

About N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride

N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride (PubChem CID 142676703) has the molecular formula C31H47ClN4O4S and a molecular weight of 607.26 g/mol. Its IUPAC name is N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride.

Molecular Properties

Compound NameN-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride
PubChem CID142676703
Molecular FormulaC31H47ClN4O4S
Molecular Weight607.26 g/mol
Exact Mass606.30
IUPAC NameN-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride
SMILESCCC(NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)C(=O)NCCC1CCCCC1.Cl
InChIInChI=1S/C31H46N4O4S.ClH/c1-3-30(31(36)32-20-17-24-7-5-4-6-8-24)33-26-18-21-35(22-19-26)23-25-9-13-28(14-10-25)39-29-15-11-27(12-16-29)34-40(2,37)38;/h9-16,24,26,30,33-34H,3-8,17-23H2,1-2H3,(H,32,36);1H
InChIKeyPIQXNKJUQPBDSW-UHFFFAOYSA-N
XLogP5.69
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.26
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]propanamide
CID 142676800
1-(2-cyclohexylethyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038433
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea;hydrochloride
CID 67037837
N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide
CID 142676608
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea
CID 67037838
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037786
3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride
CID 67038765
N-tert-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]propanamide
CID 142676975
1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037946
N-(4-bromophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride
CID 142676603
N-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride
CID 67038771
1-(2-hydroxybutyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037896

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride?
The IUPAC name of N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride (CID 142676703) is N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride.
What is the SMILES notation for N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride?
The canonical SMILES for N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride is CCC(NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)C(=O)NCCC1CCCCC1.Cl.
What is the InChIKey of N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride?
The InChIKey is PIQXNKJUQPBDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O4S.ClH/c1-3-30(31(36)32-20-17-24-7-5-4-6-8-24)33-26-18-21-35(22-19-26)23-25-9-13-28(14-10-25)39-29-15-11-27(12-16-29)34-40(2,37)38;/h9-16,24,26,30,33-34H,3-8,17-23H2,1-2H3,(H,32,36);1H.
What are the key properties of N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride?
N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride has a molecular weight of 607.26 g/mol, XLogP of 5.69, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride is sourced from PubChem (CID 142676703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).