3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide

C31H37F2N5O5S — CID 142676758

IUPAC3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide
SMILESCCCCC1CC(NC(=O)Nc2ccc(F)c(C(N)=O)c2F)CCN1Cc1ccc(Oc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C31H37F2N5O5S/c1-3-4-5-23-18-22(35-31(40)36-27-15-14-26(32)28(29(27)33)30(34)39)16-17-38(23)19-20-6-10-24(11-7-20)43-25-12-8-21(9-13-25)37-44(2,41)42/h6-15,22-23,37H,3-5,16-19H2,1-2H3,(H2,34,39)(H2,35,36,40)
InChIKeyJHTVNQZUGOUCNO-UHFFFAOYSA-N
MW629.73 g/mol
LogP5.57
Rot. Bonds12

About 3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide

3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide (PubChem CID 142676758) has the molecular formula C31H37F2N5O5S and a molecular weight of 629.73 g/mol. Its IUPAC name is 3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide
PubChem CID142676758
Molecular FormulaC31H37F2N5O5S
Molecular Weight629.73 g/mol
Exact Mass629.25
IUPAC Name3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide
SMILESCCCCC1CC(NC(=O)Nc2ccc(F)c(C(N)=O)c2F)CCN1Cc1ccc(Oc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C31H37F2N5O5S/c1-3-4-5-23-18-22(35-31(40)36-27-15-14-26(32)28(29(27)33)30(34)39)16-17-38(23)19-20-6-10-24(11-7-20)43-25-12-8-21(9-13-25)37-44(2,41)42/h6-15,22-23,37H,3-5,16-19H2,1-2H3,(H2,34,39)(H2,35,36,40)
InChIKeyJHTVNQZUGOUCNO-UHFFFAOYSA-N
XLogP5.57
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.73
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide with MolForge

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Related Compounds

2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid;hydrochloride
CID 142677040
5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride
CID 142688770
2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-4-methylpentanoic acid
CID 142676848
5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride
CID 142688797
5-[[2-butyl-1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluoro-N-methylbenzamide;hydrochloride
CID 142688826
5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide
CID 142688822
5-[[2-butyl-1-[[6-(4-cyanophenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide
CID 142688593
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
4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid
CID 67038828
1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142677132
1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037946

Frequently Asked Questions

What is the IUPAC name of 3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide?
The IUPAC name of 3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide (CID 142676758) is 3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide?
The canonical SMILES for 3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide is CCCCC1CC(NC(=O)Nc2ccc(F)c(C(N)=O)c2F)CCN1Cc1ccc(Oc2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of 3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide?
The InChIKey is JHTVNQZUGOUCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N5O5S/c1-3-4-5-23-18-22(35-31(40)36-27-15-14-26(32)28(29(27)33)30(34)39)16-17-38(23)19-20-6-10-24(11-7-20)43-25-12-8-21(9-13-25)37-44(2,41)42/h6-15,22-23,37H,3-5,16-19H2,1-2H3,(H2,34,39)(H2,35,36,40).
What are the key properties of 3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide?
3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide has a molecular weight of 629.73 g/mol, XLogP of 5.57, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,6-difluorobenzamide is sourced from PubChem (CID 142676758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).