2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide

C33H34FN5O5S — CID 142688517

IUPAC2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(Nc4ccc(C(=O)Nc5ccc(F)cc5)cc4)CC3)cc2)c(C(N)=O)c1
InChIInChI=1S/C33H34FN5O5S/c1-45(42,43)38-28-12-15-31(30(20-28)32(35)40)44-29-13-2-22(3-14-29)21-39-18-16-27(17-19-39)36-25-8-4-23(5-9-25)33(41)37-26-10-6-24(34)7-11-26/h2-15,20,27,36,38H,16-19,21H2,1H3,(H2,35,40)(H,37,41)
InChIKeyAFUCELABOXYUTF-UHFFFAOYSA-N
MW631.73 g/mol
LogP5.42
Rot. Bonds11

About 2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide

2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide (PubChem CID 142688517) has the molecular formula C33H34FN5O5S and a molecular weight of 631.73 g/mol. Its IUPAC name is 2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide.

Molecular Properties

Compound Name2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide
PubChem CID142688517
Molecular FormulaC33H34FN5O5S
Molecular Weight631.73 g/mol
Exact Mass631.23
IUPAC Name2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(Nc4ccc(C(=O)Nc5ccc(F)cc5)cc4)CC3)cc2)c(C(N)=O)c1
InChIInChI=1S/C33H34FN5O5S/c1-45(42,43)38-28-12-15-31(30(20-28)32(35)40)44-29-13-2-22(3-14-29)21-39-18-16-27(17-19-39)36-25-8-4-23(5-9-25)33(41)37-26-10-6-24(34)7-11-26/h2-15,20,27,36,38H,16-19,21H2,1H3,(H2,35,40)(H,37,41)
InChIKeyAFUCELABOXYUTF-UHFFFAOYSA-N
XLogP5.42
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluorophenyl)-3-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-methylbenzamide
CID 142676850
N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide
CID 142688507
N-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide
CID 142688706
N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-6-methylsulfanylbenzamide;hydrochloride
CID 142688546
4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride
CID 142688795
4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid
CID 67038828
1-butyl-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676694
5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride
CID 66814392
4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
CID 66814610
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea
CID 67038370
2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide
CID 66814177
N-(4-fluorophenyl)-3-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-methoxybenzamide;hydrochloride
CID 142688693

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide?
The IUPAC name of 2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide (CID 142688517) is 2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide.
What is the SMILES notation for 2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide?
The canonical SMILES for 2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(Nc4ccc(C(=O)Nc5ccc(F)cc5)cc4)CC3)cc2)c(C(N)=O)c1.
What is the InChIKey of 2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide?
The InChIKey is AFUCELABOXYUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O5S/c1-45(42,43)38-28-12-15-31(30(20-28)32(35)40)44-29-13-2-22(3-14-29)21-39-18-16-27(17-19-39)36-25-8-4-23(5-9-25)33(41)37-26-10-6-24(34)7-11-26/h2-15,20,27,36,38H,16-19,21H2,1H3,(H2,35,40)(H,37,41).
What are the key properties of 2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide?
2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide has a molecular weight of 631.73 g/mol, XLogP of 5.42, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide is sourced from PubChem (CID 142688517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).