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

C30H38BrClN4O4S — CID 142676603

IUPACN-(4-bromophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride
SMILESCCCC(NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)C(=O)Nc1ccc(Br)cc1.Cl
InChIInChI=1S/C30H37BrN4O4S.ClH/c1-3-4-29(30(36)33-24-9-7-23(31)8-10-24)32-25-17-19-35(20-18-25)21-22-5-13-27(14-6-22)39-28-15-11-26(12-16-28)34-40(2,37)38;/h5-16,25,29,32,34H,3-4,17-21H2,1-2H3,(H,33,36);1H
InChIKeyMQQOTWMXSNUQJJ-UHFFFAOYSA-N
MW666.08 g/mol
LogP6.40
Rot. Bonds12

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

N-(4-bromophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride (PubChem CID 142676603) has the molecular formula C30H38BrClN4O4S and a molecular weight of 666.08 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride
PubChem CID142676603
Molecular FormulaC30H38BrClN4O4S
Molecular Weight666.08 g/mol
Exact Mass664.15
IUPAC NameN-(4-bromophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride
SMILESCCCC(NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)C(=O)Nc1ccc(Br)cc1.Cl
InChIInChI=1S/C30H37BrN4O4S.ClH/c1-3-4-29(30(36)33-24-9-7-23(31)8-10-24)32-25-17-19-35(20-18-25)21-22-5-13-27(14-6-22)39-28-15-11-26(12-16-28)34-40(2,37)38;/h5-16,25,29,32,34H,3-4,17-21H2,1-2H3,(H,33,36);1H
InChIKeyMQQOTWMXSNUQJJ-UHFFFAOYSA-N
XLogP6.40
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.08
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide
CID 142677135
N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide
CID 142676608
2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide
CID 142676927
N-tert-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]propanamide
CID 142676975
N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride
CID 142676703
N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]pentanamide;dihydrochloride
CID 67037663
N-(1-adamantyl)-4-hydroxy-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride
CID 142677118
1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038572
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 67038164
N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-2-yl)acetamide;hydrochloride
CID 142677128
N-[4-[4-[[4-(butylamino)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 58688850
4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid
CID 67038828

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride?
The IUPAC name of N-(4-bromophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride (CID 142676603) is N-(4-bromophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride.
What is the SMILES notation for N-(4-bromophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride?
The canonical SMILES for N-(4-bromophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride is CCCC(NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)C(=O)Nc1ccc(Br)cc1.Cl.
What is the InChIKey of N-(4-bromophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride?
The InChIKey is MQQOTWMXSNUQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrN4O4S.ClH/c1-3-4-29(30(36)33-24-9-7-23(31)8-10-24)32-25-17-19-35(20-18-25)21-22-5-13-27(14-6-22)39-28-15-11-26(12-16-28)34-40(2,37)38;/h5-16,25,29,32,34H,3-4,17-21H2,1-2H3,(H,33,36);1H.
What are the key properties of N-(4-bromophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride?
N-(4-bromophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride has a molecular weight of 666.08 g/mol, XLogP of 6.40, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride is sourced from PubChem (CID 142676603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).