2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate

C29H37F3N4O12S2 — CID 121264066

IUPAC2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate
SMILESCOCCOCN(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc([N+](=O)[O-])ccc2OCCOS(=O)(=O)c2ccc(C(F)(F)F)cc2)CS(=O)(=O)N1C
InChIInChI=1S/C29H37F3N4O12S2/c1-27(2,3)48-26(37)35(19-45-14-13-44-6)25-33-28(4,18-49(40,41)34(25)5)23-17-21(36(38)39)9-12-24(23)46-15-16-47-50(42,43)22-10-7-20(8-11-22)29(30,31)32/h7-12,17H,13-16,18-19H2,1-6H3/t28-/m0/s1
InChIKeyHPDKUFGJIMFNIN-NDEPHWFRSA-N
MW754.76 g/mol
LogP4.10
Rot. Bonds13

About 2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate

2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate (PubChem CID 121264066) has the molecular formula C29H37F3N4O12S2 and a molecular weight of 754.76 g/mol. Its IUPAC name is 2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate
PubChem CID121264066
Molecular FormulaC29H37F3N4O12S2
Molecular Weight754.76 g/mol
Exact Mass754.18
IUPAC Name2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate
SMILESCOCCOCN(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc([N+](=O)[O-])ccc2OCCOS(=O)(=O)c2ccc(C(F)(F)F)cc2)CS(=O)(=O)N1C
InChIInChI=1S/C29H37F3N4O12S2/c1-27(2,3)48-26(37)35(19-45-14-13-44-6)25-33-28(4,18-49(40,41)34(25)5)23-17-21(36(38)39)9-12-24(23)46-15-16-47-50(42,43)22-10-7-20(8-11-22)29(30,31)32/h7-12,17H,13-16,18-19H2,1-6H3/t28-/m0/s1
InChIKeyHPDKUFGJIMFNIN-NDEPHWFRSA-N
XLogP4.10
TPSA193.48 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.76
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate (CID 121264066) is 2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate is COCCOCN(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc([N+](=O)[O-])ccc2OCCOS(=O)(=O)c2ccc(C(F)(F)F)cc2)CS(=O)(=O)N1C.
What is the InChIKey of 2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is HPDKUFGJIMFNIN-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H37F3N4O12S2/c1-27(2,3)48-26(37)35(19-45-14-13-44-6)25-33-28(4,18-49(40,41)34(25)5)23-17-21(36(38)39)9-12-24(23)46-15-16-47-50(42,43)22-10-7-20(8-11-22)29(30,31)32/h7-12,17H,13-16,18-19H2,1-6H3/t28-/m0/s1.
What are the key properties of 2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate?
2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 754.76 g/mol, XLogP of 4.10, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 121264066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).