5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride

C31H37Cl2F2N5O5S — CID 66814392

IUPAC5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3Cl)cc2)CC1.Cl
InChIInChI=1S/C31H36ClF2N5O5S.ClH/c1-3-4-13-39(31(41)36-28-17-24(30(35)40)26(33)18-27(28)34)22-11-14-38(15-12-22)19-20-5-8-23(9-6-20)44-29-10-7-21(16-25(29)32)37-45(2,42)43;/h5-10,16-18,22,37H,3-4,11-15,19H2,1-2H3,(H2,35,40)(H,36,41);1H
InChIKeyDMSUUUGVKSGDMG-UHFFFAOYSA-N
MW700.64 g/mol
LogP6.60
Rot. Bonds12

About 5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride

5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride (PubChem CID 66814392) has the molecular formula C31H37Cl2F2N5O5S and a molecular weight of 700.64 g/mol. Its IUPAC name is 5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride.

Molecular Properties

Compound Name5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride
PubChem CID66814392
Molecular FormulaC31H37Cl2F2N5O5S
Molecular Weight700.64 g/mol
Exact Mass699.19
IUPAC Name5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3Cl)cc2)CC1.Cl
InChIInChI=1S/C31H36ClF2N5O5S.ClH/c1-3-4-13-39(31(41)36-28-17-24(30(35)40)26(33)18-27(28)34)22-11-14-38(15-12-22)19-20-5-8-23(9-6-20)44-29-10-7-21(16-25(29)32)37-45(2,42)43;/h5-10,16-18,22,37H,3-4,11-15,19H2,1-2H3,(H2,35,40)(H,36,41);1H
InChIKeyDMSUUUGVKSGDMG-UHFFFAOYSA-N
XLogP6.60
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.64
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide
CID 66814177
5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid
CID 67038647
5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 11592528
5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride
CID 66814616
5-[[but-3-enyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride
CID 67038013
5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 66813980
methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride
CID 66813966
1-butyl-3-[2,4-difluoro-5-(hydroxymethyl)phenyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 66814537
methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride
CID 66813956
5-[[but-2-ynyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 66814355
2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride
CID 66814252
5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane
CID 160509539

Frequently Asked Questions

What is the IUPAC name of 5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride?
The IUPAC name of 5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride (CID 66814392) is 5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride.
What is the SMILES notation for 5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride?
The canonical SMILES for 5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride is CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3Cl)cc2)CC1.Cl.
What is the InChIKey of 5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride?
The InChIKey is DMSUUUGVKSGDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF2N5O5S.ClH/c1-3-4-13-39(31(41)36-28-17-24(30(35)40)26(33)18-27(28)34)22-11-14-38(15-12-22)19-20-5-8-23(9-6-20)44-29-10-7-21(16-25(29)32)37-45(2,42)43;/h5-10,16-18,22,37H,3-4,11-15,19H2,1-2H3,(H2,35,40)(H,36,41);1H.
What are the key properties of 5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride?
5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride has a molecular weight of 700.64 g/mol, XLogP of 6.60, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride is sourced from PubChem (CID 66814392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).