3-(2,4-difluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-phenylurea

C32H32F2N4O4S — CID 66814607

IUPAC3-(2,4-difluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-phenylurea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)cc4F)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C32H32F2N4O4S/c1-43(40,41)36-25-10-14-29(15-11-25)42-28-12-7-23(8-13-28)22-37-19-17-27(18-20-37)38(26-5-3-2-4-6-26)32(39)35-31-16-9-24(33)21-30(31)34/h2-16,21,27,36H,17-20,22H2,1H3,(H,35,39)
InChIKeyQOHGAVDKUOSEIB-UHFFFAOYSA-N
MW606.70 g/mol
LogP6.83
Rot. Bonds9

About 3-(2,4-difluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-phenylurea

3-(2,4-difluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-phenylurea (PubChem CID 66814607) has the molecular formula C32H32F2N4O4S and a molecular weight of 606.70 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-phenylurea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-phenylurea
PubChem CID66814607
Molecular FormulaC32H32F2N4O4S
Molecular Weight606.70 g/mol
Exact Mass606.21
IUPAC Name3-(2,4-difluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-phenylurea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)cc4F)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C32H32F2N4O4S/c1-43(40,41)36-25-10-14-29(15-11-25)42-28-12-7-23(8-13-28)22-37-19-17-27(18-20-37)38(26-5-3-2-4-6-26)32(39)35-31-16-9-24(33)21-30(31)34/h2-16,21,27,36H,17-20,22H2,1H3,(H,35,39)
InChIKeyQOHGAVDKUOSEIB-UHFFFAOYSA-N
XLogP6.83
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-phenylurea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-phenylurea (CID 66814607) is 3-(2,4-difluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-phenylurea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-phenylurea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-phenylurea is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)cc4F)c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-phenylurea?
The InChIKey is QOHGAVDKUOSEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O4S/c1-43(40,41)36-25-10-14-29(15-11-25)42-28-12-7-23(8-13-28)22-37-19-17-27(18-20-37)38(26-5-3-2-4-6-26)32(39)35-31-16-9-24(33)21-30(31)34/h2-16,21,27,36H,17-20,22H2,1H3,(H,35,39).
What are the key properties of 3-(2,4-difluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-phenylurea?
3-(2,4-difluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-phenylurea has a molecular weight of 606.70 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-phenylurea is sourced from PubChem (CID 66814607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).