N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide

C20H21ClFN3O3S — CID 77143136

IUPACN-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide
SMILESCC1(c2cc(NC(=O)c3ccc(Cl)cc3)ccc2F)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C20H21ClFN3O3S/c1-19(2)18(23)25-20(3,11-29(19,27)28)15-10-14(8-9-16(15)22)24-17(26)12-4-6-13(21)7-5-12/h4-10H,11H2,1-3H3,(H2,23,25)(H,24,26)
InChIKeyNTOUGJLSZMJNRG-UHFFFAOYSA-N
MW437.92 g/mol
LogP3.51
Rot. Bonds3

About N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide

N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide (PubChem CID 77143136) has the molecular formula C20H21ClFN3O3S and a molecular weight of 437.92 g/mol. Its IUPAC name is N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide
PubChem CID77143136
Molecular FormulaC20H21ClFN3O3S
Molecular Weight437.92 g/mol
Exact Mass437.10
IUPAC NameN-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide
SMILESCC1(c2cc(NC(=O)c3ccc(Cl)cc3)ccc2F)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C20H21ClFN3O3S/c1-19(2)18(23)25-20(3,11-29(19,27)28)15-10-14(8-9-16(15)22)24-17(26)12-4-6-13(21)7-5-12/h4-10H,11H2,1-3H3,(H2,23,25)(H,24,26)
InChIKeyNTOUGJLSZMJNRG-UHFFFAOYSA-N
XLogP3.51
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 77143112
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1,3-oxazole-4-carboxamide
CID 89094950
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-chloro-3-ethylpyridine-2-carboxamide
CID 123632880
1-amino-N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropane-1-carboxamide
CID 89095160
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide
CID 123906174
3-[5-[2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125899
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 71532073
3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide
CID 86715899
N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 89419853
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 75603740
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-chloro-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 89095031
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 72548199

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide?
The IUPAC name of N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide (CID 77143136) is N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide.
What is the SMILES notation for N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide?
The canonical SMILES for N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide is CC1(c2cc(NC(=O)c3ccc(Cl)cc3)ccc2F)CS(=O)(=O)C(C)(C)C(N)=N1.
What is the InChIKey of N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide?
The InChIKey is NTOUGJLSZMJNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3S/c1-19(2)18(23)25-20(3,11-29(19,27)28)15-10-14(8-9-16(15)22)24-17(26)12-4-6-13(21)7-5-12/h4-10H,11H2,1-3H3,(H2,23,25)(H,24,26).
What are the key properties of N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide?
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide has a molecular weight of 437.92 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide is sourced from PubChem (CID 77143136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).