5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride

C32H40ClF2N5O6S — CID 142688770

IUPAC5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride
SMILESCCCCC1CC(NC(=O)Nc2cc(C(N)=O)c(F)cc2F)CCN1Cc1ccc(Oc2ccc(NS(C)(=O)=O)cc2OC)cc1.Cl
InChIInChI=1S/C32H39F2N5O6S.ClH/c1-4-5-6-23-15-21(36-32(41)37-28-17-25(31(35)40)26(33)18-27(28)34)13-14-39(23)19-20-7-10-24(11-8-20)45-29-12-9-22(16-30(29)44-2)38-46(3,42)43;/h7-12,16-18,21,23,38H,4-6,13-15,19H2,1-3H3,(H2,35,40)(H2,36,37,41);1H
InChIKeyRRVONYVQWBPKJF-UHFFFAOYSA-N
MW696.22 g/mol
LogP6.00
Rot. Bonds13

About 5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride

5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride (PubChem CID 142688770) has the molecular formula C32H40ClF2N5O6S and a molecular weight of 696.22 g/mol. Its IUPAC name is 5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride.

Molecular Properties

Compound Name5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride
PubChem CID142688770
Molecular FormulaC32H40ClF2N5O6S
Molecular Weight696.22 g/mol
Exact Mass695.24
IUPAC Name5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride
SMILESCCCCC1CC(NC(=O)Nc2cc(C(N)=O)c(F)cc2F)CCN1Cc1ccc(Oc2ccc(NS(C)(=O)=O)cc2OC)cc1.Cl
InChIInChI=1S/C32H39F2N5O6S.ClH/c1-4-5-6-23-15-21(36-32(41)37-28-17-25(31(35)40)26(33)18-27(28)34)13-14-39(23)19-20-7-10-24(11-8-20)45-29-12-9-22(16-30(29)44-2)38-46(3,42)43;/h7-12,16-18,21,23,38H,4-6,13-15,19H2,1-3H3,(H2,35,40)(H2,36,37,41);1H
InChIKeyRRVONYVQWBPKJF-UHFFFAOYSA-N
XLogP6.00
TPSA152.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.22
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride?
The IUPAC name of 5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride (CID 142688770) is 5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride.
What is the SMILES notation for 5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride?
The canonical SMILES for 5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride is CCCCC1CC(NC(=O)Nc2cc(C(N)=O)c(F)cc2F)CCN1Cc1ccc(Oc2ccc(NS(C)(=O)=O)cc2OC)cc1.Cl.
What is the InChIKey of 5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride?
The InChIKey is RRVONYVQWBPKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N5O6S.ClH/c1-4-5-6-23-15-21(36-32(41)37-28-17-25(31(35)40)26(33)18-27(28)34)13-14-39(23)19-20-7-10-24(11-8-20)45-29-12-9-22(16-30(29)44-2)38-46(3,42)43;/h7-12,16-18,21,23,38H,4-6,13-15,19H2,1-3H3,(H2,35,40)(H2,36,37,41);1H.
What are the key properties of 5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride?
5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride has a molecular weight of 696.22 g/mol, XLogP of 6.00, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride is sourced from PubChem (CID 142688770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).