3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide

C24H23ClN4O4S — CID 118466518

IUPAC3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCCNS3(=O)=O)cc2)cc1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H23ClN4O4S/c1-16-6-9-20(15-22(16)28-24(31)18-4-2-5-19(25)14-18)27-23(30)17-7-10-21(11-8-17)29-13-3-12-26-34(29,32)33/h2,4-11,14-15,26H,3,12-13H2,1H3,(H,27,30)(H,28,31)
InChIKeyROQXSNNDAMQKCC-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.20
Rot. Bonds5

About 3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide

3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide (PubChem CID 118466518) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is 3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide
PubChem CID118466518
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC Name3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCCNS3(=O)=O)cc2)cc1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H23ClN4O4S/c1-16-6-9-20(15-22(16)28-24(31)18-4-2-5-19(25)14-18)27-23(30)17-7-10-21(11-8-17)29-13-3-12-26-34(29,32)33/h2,4-11,14-15,26H,3,12-13H2,1H3,(H,27,30)(H,28,31)
InChIKeyROQXSNNDAMQKCC-UHFFFAOYSA-N
XLogP4.20
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide
CID 90130427
N-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
CID 90129886
4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-quinolin-7-ylbenzamide
CID 118466685
3-chloro-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]benzamide
CID 46485899
N-(3-benzamido-4-methylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide
CID 90130016
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-[4-chloro-3-(4-chloro-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
CID 118463175
N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90130329
N-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
CID 90130277
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-[4-chloro-3-(1H-pyrrolo[2,3-c]pyridin-7-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
CID 90130248
3-chloro-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide
CID 112505513

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide (CID 118466518) is 3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide is Cc1ccc(NC(=O)c2ccc(N3CCCNS3(=O)=O)cc2)cc1NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide?
The InChIKey is ROQXSNNDAMQKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c1-16-6-9-20(15-22(16)28-24(31)18-4-2-5-19(25)14-18)27-23(30)17-7-10-21(11-8-17)29-13-3-12-26-34(29,32)33/h2,4-11,14-15,26H,3,12-13H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide?
3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide has a molecular weight of 498.99 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[[4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzoyl]amino]-2-methylphenyl]benzamide is sourced from PubChem (CID 118466518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).