2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide

C30H35F2N5O5S — CID 66814177

IUPAC2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide
SMILESCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C30H35F2N5O5S/c1-3-14-37(30(39)34-28-17-25(29(33)38)26(31)18-27(28)32)22-12-15-36(16-13-22)19-20-4-8-23(9-5-20)42-24-10-6-21(7-11-24)35-43(2,40)41/h4-11,17-18,22,35H,3,12-16,19H2,1-2H3,(H2,33,38)(H,34,39)
InChIKeyUNXKXXMETNEFCV-UHFFFAOYSA-N
MW615.70 g/mol
LogP5.14
Rot. Bonds11

About 2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide

2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide (PubChem CID 66814177) has the molecular formula C30H35F2N5O5S and a molecular weight of 615.70 g/mol. Its IUPAC name is 2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide.

Molecular Properties

Compound Name2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide
PubChem CID66814177
Molecular FormulaC30H35F2N5O5S
Molecular Weight615.70 g/mol
Exact Mass615.23
IUPAC Name2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide
SMILESCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C30H35F2N5O5S/c1-3-14-37(30(39)34-28-17-25(29(33)38)26(31)18-27(28)32)22-12-15-36(16-13-22)19-20-4-8-23(9-5-20)42-24-10-6-21(7-11-24)35-43(2,40)41/h4-11,17-18,22,35H,3,12-16,19H2,1-2H3,(H2,33,38)(H,34,39)
InChIKeyUNXKXXMETNEFCV-UHFFFAOYSA-N
XLogP5.14
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.70
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid
CID 67038647
5-[[but-2-ynyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 66814355
5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride
CID 66814392
5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 11592528
1-butyl-3-[2,4-difluoro-5-(hydroxymethyl)phenyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 66814537
5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 66813980
5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 67336356
methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride
CID 66813956
2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride
CID 66814252
4-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
CID 66814610
5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 67335449

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide?
The IUPAC name of 2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide (CID 66814177) is 2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide.
What is the SMILES notation for 2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide?
The canonical SMILES for 2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide is CCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of 2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide?
The InChIKey is UNXKXXMETNEFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O5S/c1-3-14-37(30(39)34-28-17-25(29(33)38)26(31)18-27(28)32)22-12-15-36(16-13-22)19-20-4-8-23(9-5-20)42-24-10-6-21(7-11-24)35-43(2,40)41/h4-11,17-18,22,35H,3,12-16,19H2,1-2H3,(H2,33,38)(H,34,39).
What are the key properties of 2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide?
2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide has a molecular weight of 615.70 g/mol, XLogP of 5.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide is sourced from PubChem (CID 66814177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).