(1S)-N-benzyl-4-[(4-chlorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide

C23H19ClN2O3S — CID 92697199

IUPAC(1S)-N-benzyl-4-[(4-chlorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)C[S@@]2=O
InChIInChI=1S/C23H19ClN2O3S/c24-19-9-6-17(7-10-19)14-26-20-12-18(8-11-21(20)30(29)15-22(26)27)23(28)25-13-16-4-2-1-3-5-16/h1-12H,13-15H2,(H,25,28)/t30-/m0/s1
InChIKeyDAHBYEIEDDVYPV-PMERELPUSA-N
MW438.94 g/mol
LogP3.92
Rot. Bonds5

About (1S)-N-benzyl-4-[(4-chlorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide

(1S)-N-benzyl-4-[(4-chlorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide (PubChem CID 92697199) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is (1S)-N-benzyl-4-[(4-chlorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(1S)-N-benzyl-4-[(4-chlorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
PubChem CID92697199
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name(1S)-N-benzyl-4-[(4-chlorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)C[S@@]2=O
InChIInChI=1S/C23H19ClN2O3S/c24-19-9-6-17(7-10-19)14-26-20-12-18(8-11-21(20)30(29)15-22(26)27)23(28)25-13-16-4-2-1-3-5-16/h1-12H,13-15H2,(H,25,28)/t30-/m0/s1
InChIKeyDAHBYEIEDDVYPV-PMERELPUSA-N
XLogP3.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(11R)-N,5-bis[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208023
(11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92697142
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860871
4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4160209
N,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860952
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860894
4-benzyl-N-(2-methoxy-5-nitrophenyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
CID 46255520
(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662862
5-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860890
N-[(2-methoxyphenyl)methyl]-4-methyl-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
CID 101408520
4-chloro-1-N-[(4-chlorophenyl)methyl]-3-N-phenylbenzene-1,3-dicarboxamide
CID 171355386
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
CID 134608788

Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-4-[(4-chlorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The IUPAC name of (1S)-N-benzyl-4-[(4-chlorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide (CID 92697199) is (1S)-N-benzyl-4-[(4-chlorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (1S)-N-benzyl-4-[(4-chlorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The canonical SMILES for (1S)-N-benzyl-4-[(4-chlorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide is O=C(NCc1ccccc1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)C[S@@]2=O.
What is the InChIKey of (1S)-N-benzyl-4-[(4-chlorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The InChIKey is DAHBYEIEDDVYPV-PMERELPUSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c24-19-9-6-17(7-10-19)14-26-20-12-18(8-11-21(20)30(29)15-22(26)27)23(28)25-13-16-4-2-1-3-5-16/h1-12H,13-15H2,(H,25,28)/t30-/m0/s1.
What are the key properties of (1S)-N-benzyl-4-[(4-chlorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
(1S)-N-benzyl-4-[(4-chlorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide has a molecular weight of 438.94 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-4-[(4-chlorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92697199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).