3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide

C22H17Cl2N3O4S — CID 90130427

IUPAC3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide
SMILESO=C(Nc1ccc(Cl)c(NC(=O)c2cccc(Cl)c2)c1)c1ccc(N2CCS2(=O)=O)cc1
InChIInChI=1S/C22H17Cl2N3O4S/c23-16-3-1-2-15(12-16)22(29)26-20-13-17(6-9-19(20)24)25-21(28)14-4-7-18(8-5-14)27-10-11-32(27,30)31/h1-9,12-13H,10-11H2,(H,25,28)(H,26,29)
InChIKeySTJARHHOJKOGSB-UHFFFAOYSA-N
MW490.37 g/mol
LogP4.65
Rot. Bonds5

About 3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide

3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide (PubChem CID 90130427) has the molecular formula C22H17Cl2N3O4S and a molecular weight of 490.37 g/mol. Its IUPAC name is 3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide
PubChem CID90130427
Molecular FormulaC22H17Cl2N3O4S
Molecular Weight490.37 g/mol
Exact Mass489.03
IUPAC Name3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide
SMILESO=C(Nc1ccc(Cl)c(NC(=O)c2cccc(Cl)c2)c1)c1ccc(N2CCS2(=O)=O)cc1
InChIInChI=1S/C22H17Cl2N3O4S/c23-16-3-1-2-15(12-16)22(29)26-20-13-17(6-9-19(20)24)25-21(28)14-4-7-18(8-5-14)27-10-11-32(27,30)31/h1-9,12-13H,10-11H2,(H,25,28)(H,26,29)
InChIKeySTJARHHOJKOGSB-UHFFFAOYSA-N
XLogP4.65
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-benzamido-4-chlorophenyl)-4-(1,1-dioxothiazetidin-2-yl)-2-methylbenzamide
CID 90129924
N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide
CID 118463080
N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90130329
3-chloro-N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 7482859
2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-pyrrolidin-1-ylbenzamide
CID 148620198
3-chloro-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide
CID 112505513
3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide
CID 118466518
N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 51246208
N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
CID 90130519
N-(3-benzamido-4-chlorophenyl)-2-chloro-4-(1,1-dioxothiazinan-2-yl)benzamide;N-(3-benzamido-4-chlorophenyl)-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide;N-[3-[(3-chlorobenzoyl)amino]-4-methylphenyl]-4-(1,1-dioxothiazinan-2-yl)-2-fluorobenzamide;N-[2-chloro-5-[[4-(1,1-dioxothiazinan-2-yl)benzoyl]amino]phenyl]pyridine-3-carboxamide
CID 159030255
N-[5-[(2-aminoacetyl)amino]-2-chlorophenyl]-3-chlorobenzamide
CID 39184820
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55433819

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide (CID 90130427) is 3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide is O=C(Nc1ccc(Cl)c(NC(=O)c2cccc(Cl)c2)c1)c1ccc(N2CCS2(=O)=O)cc1.
What is the InChIKey of 3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide?
The InChIKey is STJARHHOJKOGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O4S/c23-16-3-1-2-15(12-16)22(29)26-20-13-17(6-9-19(20)24)25-21(28)14-4-7-18(8-5-14)27-10-11-32(27,30)31/h1-9,12-13H,10-11H2,(H,25,28)(H,26,29).
What are the key properties of 3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide?
3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide has a molecular weight of 490.37 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide is sourced from PubChem (CID 90130427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).