N-[3-[(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide

C23H28N4O6S2 — CID 54721166

IUPACN-[3-[(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
SMILESCC(C)(C)[C@H]1C(O)=C(C2=C(C#N)S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1CCC1CC1
InChIInChI=1S/C23H28N4O6S2/c1-23(2,3)21-20(28)18(22(29)27(21)10-9-13-5-6-13)19-17(12-24)35(32,33)16-11-14(26-34(4,30)31)7-8-15(16)25-19/h7-8,11,13,21,25-26,28H,5-6,9-10H2,1-4H3/t21-/m1/s1
InChIKeyHPIJMILLZXKUNK-OAQYLSRUSA-N
MW520.63 g/mol
LogP2.86
Rot. Bonds6

About N-[3-[(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide

N-[3-[(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide (PubChem CID 54721166) has the molecular formula C23H28N4O6S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[3-[(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
PubChem CID54721166
Molecular FormulaC23H28N4O6S2
Molecular Weight520.63 g/mol
Exact Mass520.15
IUPAC NameN-[3-[(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
SMILESCC(C)(C)[C@H]1C(O)=C(C2=C(C#N)S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1CCC1CC1
InChIInChI=1S/C23H28N4O6S2/c1-23(2,3)21-20(28)18(22(29)27(21)10-9-13-5-6-13)19-17(12-24)35(32,33)16-11-14(26-34(4,30)31)7-8-15(16)25-19/h7-8,11,13,21,25-26,28H,5-6,9-10H2,1-4H3/t21-/m1/s1
InChIKeyHPIJMILLZXKUNK-OAQYLSRUSA-N
XLogP2.86
TPSA156.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 54728256
3-[(2S)-2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carboxamide
CID 68622713
N-[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 54728379
N-[3-[2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 68624430
N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135955970
N-[3-[(2S,7R)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135976520
N-[3-[(2S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 136992865
N-[3-(4-hydroxy-2-oxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135955764
N-[3-[(4aR,7aS)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135955913
N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135976527
N-[3-[(4aR,7aS)-1-(3,3-dimethylbutyl)-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91170229
N-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135959814

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide (CID 54721166) is N-[3-[(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide is CC(C)(C)[C@H]1C(O)=C(C2=C(C#N)S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1CCC1CC1.
What is the InChIKey of N-[3-[(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The InChIKey is HPIJMILLZXKUNK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28N4O6S2/c1-23(2,3)21-20(28)18(22(29)27(21)10-9-13-5-6-13)19-17(12-24)35(32,33)16-11-14(26-34(4,30)31)7-8-15(16)25-19/h7-8,11,13,21,25-26,28H,5-6,9-10H2,1-4H3/t21-/m1/s1.
What are the key properties of N-[3-[(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
N-[3-[(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide has a molecular weight of 520.63 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-tert-butyl-1-(2-cyclopropylethyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 54721166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).