3-[(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazine-2-carboxamide

C26H29FN4O7S2 — CID 91325782

IUPAC3-[(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazine-2-carboxamide
SMILESCOC1=C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2C(N)=O)C(=O)N(Cc2ccc(F)cc2)[C@H]1C(C)(C)C
InChIInChI=1S/C26H29FN4O7S2/c1-26(2,3)23-21(38-4)19(25(33)31(23)13-14-6-8-15(27)9-7-14)20-22(24(28)32)40(36,37)18-12-16(30-39(5,34)35)10-11-17(18)29-20/h6-12,22-23,30H,13H2,1-5H3,(H2,28,32)/t22?,23-/m1/s1
InChIKeyNNENWCHHHUOYMB-OZAIVSQSSA-N
MW592.67 g/mol
LogP2.27
Rot. Bonds7

About 3-[(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazine-2-carboxamide

3-[(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazine-2-carboxamide (PubChem CID 91325782) has the molecular formula C26H29FN4O7S2 and a molecular weight of 592.67 g/mol. Its IUPAC name is 3-[(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazine-2-carboxamide.

Molecular Properties

Compound Name3-[(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazine-2-carboxamide
PubChem CID91325782
Molecular FormulaC26H29FN4O7S2
Molecular Weight592.67 g/mol
Exact Mass592.15
IUPAC Name3-[(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazine-2-carboxamide
SMILESCOC1=C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2C(N)=O)C(=O)N(Cc2ccc(F)cc2)[C@H]1C(C)(C)C
InChIInChI=1S/C26H29FN4O7S2/c1-26(2,3)23-21(38-4)19(25(33)31(23)13-14-6-8-15(27)9-7-14)20-22(24(28)32)40(36,37)18-12-16(30-39(5,34)35)10-11-17(18)29-20/h6-12,22-23,30H,13H2,1-5H3,(H2,28,32)/t22?,23-/m1/s1
InChIKeyNNENWCHHHUOYMB-OZAIVSQSSA-N
XLogP2.27
TPSA165.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.67
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazine-2-carboxamide?
The IUPAC name of 3-[(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazine-2-carboxamide (CID 91325782) is 3-[(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazine-2-carboxamide.
What is the SMILES notation for 3-[(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazine-2-carboxamide?
The canonical SMILES for 3-[(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazine-2-carboxamide is COC1=C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2C(N)=O)C(=O)N(Cc2ccc(F)cc2)[C@H]1C(C)(C)C.
What is the InChIKey of 3-[(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazine-2-carboxamide?
The InChIKey is NNENWCHHHUOYMB-OZAIVSQSSA-N. The full InChI is InChI=1S/C26H29FN4O7S2/c1-26(2,3)23-21(38-4)19(25(33)31(23)13-14-6-8-15(27)9-7-14)20-22(24(28)32)40(36,37)18-12-16(30-39(5,34)35)10-11-17(18)29-20/h6-12,22-23,30H,13H2,1-5H3,(H2,28,32)/t22?,23-/m1/s1.
What are the key properties of 3-[(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazine-2-carboxamide?
3-[(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazine-2-carboxamide has a molecular weight of 592.67 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazine-2-carboxamide is sourced from PubChem (CID 91325782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).