N-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide

C24H25ClN4O3S — CID 90129886

IUPACN-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
SMILESCN(C)c1ccc(-c2cc(NC(=O)c3ccc(N4CCCNS4(=O)=O)cc3)ccc2Cl)cc1
InChIInChI=1S/C24H25ClN4O3S/c1-28(2)20-9-4-17(5-10-20)22-16-19(8-13-23(22)25)27-24(30)18-6-11-21(12-7-18)29-15-3-14-26-33(29,31)32/h4-13,16,26H,3,14-15H2,1-2H3,(H,27,30)
InChIKeyIWFKMFDQRLUVLS-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.37
Rot. Bonds5

About N-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide

N-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide (PubChem CID 90129886) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is N-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
PubChem CID90129886
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC NameN-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
SMILESCN(C)c1ccc(-c2cc(NC(=O)c3ccc(N4CCCNS4(=O)=O)cc3)ccc2Cl)cc1
InChIInChI=1S/C24H25ClN4O3S/c1-28(2)20-9-4-17(5-10-20)22-16-19(8-13-23(22)25)27-24(30)18-6-11-21(12-7-18)29-15-3-14-26-33(29,31)32/h4-13,16,26H,3,14-15H2,1-2H3,(H,27,30)
InChIKeyIWFKMFDQRLUVLS-UHFFFAOYSA-N
XLogP4.37
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide?
The IUPAC name of N-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide (CID 90129886) is N-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide?
The canonical SMILES for N-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide is CN(C)c1ccc(-c2cc(NC(=O)c3ccc(N4CCCNS4(=O)=O)cc3)ccc2Cl)cc1.
What is the InChIKey of N-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide?
The InChIKey is IWFKMFDQRLUVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-28(2)20-9-4-17(5-10-20)22-16-19(8-13-23(22)25)27-24(30)18-6-11-21(12-7-18)29-15-3-14-26-33(29,31)32/h4-13,16,26H,3,14-15H2,1-2H3,(H,27,30).
What are the key properties of N-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide?
N-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide has a molecular weight of 485.01 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide is sourced from PubChem (CID 90129886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).