N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide

C23H19ClFN3O5S — CID 118463080

IUPACN-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)c(NC(=O)c2cccc(F)c2)c1)c1ccc(N2CCOCS2(=O)=O)cc1
InChIInChI=1S/C23H19ClFN3O5S/c24-20-9-6-18(13-21(20)27-23(30)16-2-1-3-17(25)12-16)26-22(29)15-4-7-19(8-5-15)28-10-11-33-14-34(28,31)32/h1-9,12-13H,10-11,14H2,(H,26,29)(H,27,30)
InChIKeyDQAKCPYEIWDVJJ-UHFFFAOYSA-N
MW503.94 g/mol
LogP4.11
Rot. Bonds5

About N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide

N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide (PubChem CID 118463080) has the molecular formula C23H19ClFN3O5S and a molecular weight of 503.94 g/mol. Its IUPAC name is N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide
PubChem CID118463080
Molecular FormulaC23H19ClFN3O5S
Molecular Weight503.94 g/mol
Exact Mass503.07
IUPAC NameN-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)c(NC(=O)c2cccc(F)c2)c1)c1ccc(N2CCOCS2(=O)=O)cc1
InChIInChI=1S/C23H19ClFN3O5S/c24-20-9-6-18(13-21(20)27-23(30)16-2-1-3-17(25)12-16)26-22(29)15-4-7-19(8-5-15)28-10-11-33-14-34(28,31)32/h1-9,12-13H,10-11,14H2,(H,26,29)(H,27,30)
InChIKeyDQAKCPYEIWDVJJ-UHFFFAOYSA-N
XLogP4.11
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.94
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(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
N-(5-acetamido-4-chloronaphthalen-1-yl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
CID 118466556
N-(3-benzamido-4-chlorophenyl)-4-(1,1-dioxothiazetidin-2-yl)-2-methylbenzamide
CID 90129924
N-(3-benzamido-4-chlorophenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90130358
N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90130329
2-chloro-N-(4-chloro-3-methylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
CID 118463251
4-(3-fluorophenyl)-1,3,4-oxathiazinane 3,3-dioxide
CID 118463237
2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
CID 90117967
N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 51246208
6-(4-acetylpiperazin-1-yl)-N-[4-chloro-3-[(3-fluorobenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 16730301
N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
CID 118463038

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide (CID 118463080) is N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide is O=C(Nc1ccc(Cl)c(NC(=O)c2cccc(F)c2)c1)c1ccc(N2CCOCS2(=O)=O)cc1.
What is the InChIKey of N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide?
The InChIKey is DQAKCPYEIWDVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O5S/c24-20-9-6-18(13-21(20)27-23(30)16-2-1-3-17(25)12-16)26-22(29)15-4-7-19(8-5-15)28-10-11-33-14-34(28,31)32/h1-9,12-13H,10-11,14H2,(H,26,29)(H,27,30).
What are the key properties of N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide?
N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide has a molecular weight of 503.94 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 118463080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).