5-[[but-3-enyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride

About 5-[[but-3-enyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride

5-[[but-3-enyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride (PubChem CID 67038013) has the molecular formula C31H36ClF2N5O5S and a molecular weight of 664.18 g/mol. Its IUPAC name is 5-[[but-3-enyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride.

Molecular Properties

Compound Name	5-[[but-3-enyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride
PubChem CID	67038013
Molecular Formula	C31H36ClF2N5O5S
Molecular Weight	664.18 g/mol
Exact Mass	663.21
IUPAC Name	5-[[but-3-enyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride
SMILES	C=CCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl
InChI	InChI=1S/C31H35F2N5O5S.ClH/c1-3-4-15-38(31(40)35-29-18-26(30(34)39)27(32)19-28(29)33)23-13-16-37(17-14-23)20-21-5-9-24(10-6-21)43-25-11-7-22(8-12-25)36-44(2,41)42;/h3,5-12,18-19,23,36H,1,4,13-17,20H2,2H3,(H2,34,39)(H,35,40);1H
InChIKey	AGYUQDMQHPHEPD-UHFFFAOYSA-N
XLogP	5.72
TPSA	134.07 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.18
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[but-3-enyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride?

The IUPAC name of 5-[[but-3-enyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride (CID 67038013) is 5-[[but-3-enyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride.

What is the SMILES notation for 5-[[but-3-enyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride?

The canonical SMILES for 5-[[but-3-enyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride is C=CCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.

What is the InChIKey of 5-[[but-3-enyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride?

The InChIKey is AGYUQDMQHPHEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O5S.ClH/c1-3-4-15-38(31(40)35-29-18-26(30(34)39)27(32)19-28(29)33)23-13-16-37(17-14-23)20-21-5-9-24(10-6-21)43-25-11-7-22(8-12-25)36-44(2,41)42;/h3,5-12,18-19,23,36H,1,4,13-17,20H2,2H3,(H2,34,39)(H,35,40);1H.

What are the key properties of 5-[[but-3-enyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride?

5-[[but-3-enyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride has a molecular weight of 664.18 g/mol, XLogP of 5.72, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[but-3-enyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride is sourced from PubChem (CID 67038013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).