N-(5-acetamido-4-chloronaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide

C22H20ClN3O5S — CID 118466556

IUPACN-(5-acetamido-4-chloronaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
SMILESCC(=O)Nc1cccc2c(NC(=O)c3ccc(N4CCOCS4(=O)=O)cc3)ccc(Cl)c12
InChIInChI=1S/C22H20ClN3O5S/c1-14(27)24-20-4-2-3-17-19(10-9-18(23)21(17)20)25-22(28)15-5-7-16(8-6-15)26-11-12-31-13-32(26,29)30/h2-10H,11-13H2,1H3,(H,24,27)(H,25,28)
InChIKeyOJCPKTJSXFZPPK-UHFFFAOYSA-N
MW473.94 g/mol
LogP3.83
Rot. Bonds4

About N-(5-acetamido-4-chloronaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide

N-(5-acetamido-4-chloronaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide (PubChem CID 118466556) has the molecular formula C22H20ClN3O5S and a molecular weight of 473.94 g/mol. Its IUPAC name is N-(5-acetamido-4-chloronaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide.

Molecular Properties

Compound NameN-(5-acetamido-4-chloronaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
PubChem CID118466556
Molecular FormulaC22H20ClN3O5S
Molecular Weight473.94 g/mol
Exact Mass473.08
IUPAC NameN-(5-acetamido-4-chloronaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
SMILESCC(=O)Nc1cccc2c(NC(=O)c3ccc(N4CCOCS4(=O)=O)cc3)ccc(Cl)c12
InChIInChI=1S/C22H20ClN3O5S/c1-14(27)24-20-4-2-3-17-19(10-9-18(23)21(17)20)25-22(28)15-5-7-16(8-6-15)26-11-12-31-13-32(26,29)30/h2-10H,11-13H2,1H3,(H,24,27)(H,25,28)
InChIKeyOJCPKTJSXFZPPK-UHFFFAOYSA-N
XLogP3.83
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide
CID 118463080
N-(3-benzamido-4-chlorophenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-methylbenzamide;N-[4-chloro-3-(3-morpholin-4-yl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(5-methylnaphthalen-1-yl)benzamide
CID 158385641
2-chloro-N-(4-chloro-3-methylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
CID 118463251
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
CID 90129976
3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide
CID 90130427
N-(2-chloro-4-nitrophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7498981
4-chloro-N-(3-chloro-2-methylphenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7516991
3,4-dichloro-N-(3-chloro-2-morpholin-4-ylphenyl)benzamide
CID 3478748
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-(1-methylindol-4-yl)benzamide
CID 71704555
3-chloro-N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 7482859
N-naphthalen-1-yl-4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 46460042
N-(3-benzamido-4-chlorophenyl)-4-(1,1-dioxothiazetidin-2-yl)-2-methylbenzamide
CID 90129924

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-4-chloronaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide?
The IUPAC name of N-(5-acetamido-4-chloronaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide (CID 118466556) is N-(5-acetamido-4-chloronaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide.
What is the SMILES notation for N-(5-acetamido-4-chloronaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide?
The canonical SMILES for N-(5-acetamido-4-chloronaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide is CC(=O)Nc1cccc2c(NC(=O)c3ccc(N4CCOCS4(=O)=O)cc3)ccc(Cl)c12.
What is the InChIKey of N-(5-acetamido-4-chloronaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide?
The InChIKey is OJCPKTJSXFZPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O5S/c1-14(27)24-20-4-2-3-17-19(10-9-18(23)21(17)20)25-22(28)15-5-7-16(8-6-15)26-11-12-31-13-32(26,29)30/h2-10H,11-13H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-(5-acetamido-4-chloronaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide?
N-(5-acetamido-4-chloronaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide has a molecular weight of 473.94 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-4-chloronaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide is sourced from PubChem (CID 118466556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).