ethyl (1S,2R,3S,4R)-3-[2-cyclopropylethyl-[2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

C25H34N4O7S2 — CID 66674635

IUPACethyl (1S,2R,3S,4R)-3-[2-cyclopropylethyl-[2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1N(CCC1CC1)C(=O)CC1=NS(=O)(=O)c2cc(NS(C)(=O)=O)ccc2N1
InChIInChI=1S/C25H34N4O7S2/c1-3-36-25(31)23-16-6-7-17(12-16)24(23)29(11-10-15-4-5-15)22(30)14-21-26-19-9-8-18(27-37(2,32)33)13-20(19)38(34,35)28-21/h8-9,13,15-17,23-24,27H,3-7,10-12,14H2,1-2H3,(H,26,28)/t16-,17+,23+,24-/m0/s1
InChIKeyASGINGMVIOBKTG-GVAOLFSASA-N
MW566.70 g/mol
LogP2.57
Rot. Bonds10

About ethyl (1S,2R,3S,4R)-3-[2-cyclopropylethyl-[2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2R,3S,4R)-3-[2-cyclopropylethyl-[2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 66674635) has the molecular formula C25H34N4O7S2 and a molecular weight of 566.70 g/mol. Its IUPAC name is ethyl (1S,2R,3S,4R)-3-[2-cyclopropylethyl-[2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3S,4R)-3-[2-cyclopropylethyl-[2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID66674635
Molecular FormulaC25H34N4O7S2
Molecular Weight566.70 g/mol
Exact Mass566.19
IUPAC Nameethyl (1S,2R,3S,4R)-3-[2-cyclopropylethyl-[2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1N(CCC1CC1)C(=O)CC1=NS(=O)(=O)c2cc(NS(C)(=O)=O)ccc2N1
InChIInChI=1S/C25H34N4O7S2/c1-3-36-25(31)23-16-6-7-17(12-16)24(23)29(11-10-15-4-5-15)22(30)14-21-26-19-9-8-18(27-37(2,32)33)13-20(19)38(34,35)28-21/h8-9,13,15-17,23-24,27H,3-7,10-12,14H2,1-2H3,(H,26,28)/t16-,17+,23+,24-/m0/s1
InChIKeyASGINGMVIOBKTG-GVAOLFSASA-N
XLogP2.57
TPSA151.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (1S,2R,3S,4R)-3-[2-cyclopropylethyl-[2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3S,4R)-3-[2-cyclopropylethyl-[2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2R,3S,4R)-3-[2-cyclopropylethyl-[2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 66674635) is ethyl (1S,2R,3S,4R)-3-[2-cyclopropylethyl-[2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3S,4R)-3-[2-cyclopropylethyl-[2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2R,3S,4R)-3-[2-cyclopropylethyl-[2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1N(CCC1CC1)C(=O)CC1=NS(=O)(=O)c2cc(NS(C)(=O)=O)ccc2N1.
What is the InChIKey of ethyl (1S,2R,3S,4R)-3-[2-cyclopropylethyl-[2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ASGINGMVIOBKTG-GVAOLFSASA-N. The full InChI is InChI=1S/C25H34N4O7S2/c1-3-36-25(31)23-16-6-7-17(12-16)24(23)29(11-10-15-4-5-15)22(30)14-21-26-19-9-8-18(27-37(2,32)33)13-20(19)38(34,35)28-21/h8-9,13,15-17,23-24,27H,3-7,10-12,14H2,1-2H3,(H,26,28)/t16-,17+,23+,24-/m0/s1.
What are the key properties of ethyl (1S,2R,3S,4R)-3-[2-cyclopropylethyl-[2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2R,3S,4R)-3-[2-cyclopropylethyl-[2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 566.70 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3S,4R)-3-[2-cyclopropylethyl-[2-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 66674635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).