N-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide

C31H38N4O6S — CID 142677135

IUPACN-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide
SMILESCCCC(NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C31H38N4O6S/c1-3-4-28(31(36)33-25-9-14-29-30(19-25)40-21-39-29)32-23-15-17-35(18-16-23)20-22-5-10-26(11-6-22)41-27-12-7-24(8-13-27)34-42(2,37)38/h5-14,19,23,28,32,34H,3-4,15-18,20-21H2,1-2H3,(H,33,36)
InChIKeyMEMSRBJQGYUIKO-UHFFFAOYSA-N
MW594.73 g/mol
LogP4.94
Rot. Bonds12

About N-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide

N-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide (PubChem CID 142677135) has the molecular formula C31H38N4O6S and a molecular weight of 594.73 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide
PubChem CID142677135
Molecular FormulaC31H38N4O6S
Molecular Weight594.73 g/mol
Exact Mass594.25
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide
SMILESCCCC(NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C31H38N4O6S/c1-3-4-28(31(36)33-25-9-14-29-30(19-25)40-21-39-29)32-23-15-17-35(18-16-23)20-22-5-10-26(11-6-22)41-27-12-7-24(8-13-27)34-42(2,37)38/h5-14,19,23,28,32,34H,3-4,15-18,20-21H2,1-2H3,(H,33,36)
InChIKeyMEMSRBJQGYUIKO-UHFFFAOYSA-N
XLogP4.94
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.73
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-bromophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide;hydrochloride
CID 142676603
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
3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea
CID 142676971
N-[4-[4-[[4-(butylamino)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 58688850
N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]pentanamide;dihydrochloride
CID 67037663
1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037946
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
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pyridin-4-ylurea;dihydrochloride
CID 67037912
1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038036

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide (CID 142677135) is N-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide is CCCC(NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide?
The InChIKey is MEMSRBJQGYUIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O6S/c1-3-4-28(31(36)33-25-9-14-29-30(19-25)40-21-39-29)32-23-15-17-35(18-16-23)20-22-5-10-26(11-6-22)41-27-12-7-24(8-13-27)34-42(2,37)38/h5-14,19,23,28,32,34H,3-4,15-18,20-21H2,1-2H3,(H,33,36).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide?
N-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide has a molecular weight of 594.73 g/mol, XLogP of 4.94, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide is sourced from PubChem (CID 142677135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).