2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide

C32H40N4O4S — CID 142676927

IUPAC2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide
SMILESCCCC(NC1C2CCC1CN(Cc1ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc1)C2)C(=O)Nc1ccccc1
InChIInChI=1S/C32H40N4O4S/c1-3-7-30(32(37)33-26-8-5-4-6-9-26)34-31-24-12-13-25(31)22-36(21-24)20-23-10-16-28(17-11-23)40-29-18-14-27(15-19-29)35-41(2,38)39/h4-6,8-11,14-19,24-25,30-31,34-35H,3,7,12-13,20-22H2,1-2H3,(H,33,37)
InChIKeyUZJPTKSPWOVTHH-UHFFFAOYSA-N
MW576.76 g/mol
LogP5.46
Rot. Bonds12

About 2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide

2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide (PubChem CID 142676927) has the molecular formula C32H40N4O4S and a molecular weight of 576.76 g/mol. Its IUPAC name is 2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide.

Molecular Properties

Compound Name2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide
PubChem CID142676927
Molecular FormulaC32H40N4O4S
Molecular Weight576.76 g/mol
Exact Mass576.28
IUPAC Name2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide
SMILESCCCC(NC1C2CCC1CN(Cc1ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc1)C2)C(=O)Nc1ccccc1
InChIInChI=1S/C32H40N4O4S/c1-3-7-30(32(37)33-26-8-5-4-6-9-26)34-31-24-12-13-25(31)22-36(21-24)20-23-10-16-28(17-11-23)40-29-18-14-27(15-19-29)35-41(2,38)39/h4-6,8-11,14-19,24-25,30-31,34-35H,3,7,12-13,20-22H2,1-2H3,(H,33,37)
InChIKeyUZJPTKSPWOVTHH-UHFFFAOYSA-N
XLogP5.46
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide with MolForge

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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-(1,3-benzodioxol-5-yl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]pentanamide
CID 142677135
4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 67037713
4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-N-phenylpiperazine-1-carboxamide;hydrochloride
CID 67037712
N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 67037740
N-butyl-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]hexanamide
CID 142676608
N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]pentanamide;dihydrochloride
CID 67037663
3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038237
4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid
CID 67038828
3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038236
4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
CID 66814610
1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038572

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide?
The IUPAC name of 2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide (CID 142676927) is 2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide.
What is the SMILES notation for 2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide?
The canonical SMILES for 2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide is CCCC(NC1C2CCC1CN(Cc1ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc1)C2)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide?
The InChIKey is UZJPTKSPWOVTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4S/c1-3-7-30(32(37)33-26-8-5-4-6-9-26)34-31-24-12-13-25(31)22-36(21-24)20-23-10-16-28(17-11-23)40-29-18-14-27(15-19-29)35-41(2,38)39/h4-6,8-11,14-19,24-25,30-31,34-35H,3,7,12-13,20-22H2,1-2H3,(H,33,37).
What are the key properties of 2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide?
2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide has a molecular weight of 576.76 g/mol, XLogP of 5.46, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-phenylpentanamide is sourced from PubChem (CID 142676927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).