(5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate

C17H26N2O8S — CID 170247191

IUPAC(5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate
SMILESCOc1cc(COS(=O)(=O)COC(=O)N(C(C)C)C(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C17H26N2O8S/c1-11(2)18(12(3)4)17(20)26-10-28(23,24)27-9-14-8-16(25-6)13(5)7-15(14)19(21)22/h7-8,11-12H,9-10H2,1-6H3
InChIKeyMLJZKYGVNQBTTQ-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.97
Rot. Bonds9

About (5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate

(5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate (PubChem CID 170247191) has the molecular formula C17H26N2O8S and a molecular weight of 418.47 g/mol. Its IUPAC name is (5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate.

Molecular Properties

Compound Name(5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate
PubChem CID170247191
Molecular FormulaC17H26N2O8S
Molecular Weight418.47 g/mol
Exact Mass418.14
IUPAC Name(5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate
SMILESCOc1cc(COS(=O)(=O)COC(=O)N(C(C)C)C(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C17H26N2O8S/c1-11(2)18(12(3)4)17(20)26-10-28(23,24)27-9-14-8-16(25-6)13(5)7-15(14)19(21)22/h7-8,11-12H,9-10H2,1-6H3
InChIKeyMLJZKYGVNQBTTQ-UHFFFAOYSA-N
XLogP2.97
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate
CID 59710826
(5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate
CID 135157275
3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid
CID 158207291
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
CID 150407142
CID 150407142
(4,5-dimethoxy-2-nitrophenyl)methoxy-N,N-di(propan-2-yl)phosphonamidous acid
CID 70979475
(4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate
CID 67004053
[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid
CID 178051957
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate
CID 135564323

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate?
The IUPAC name of (5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate (CID 170247191) is (5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate.
What is the SMILES notation for (5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate?
The canonical SMILES for (5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate is COc1cc(COS(=O)(=O)COC(=O)N(C(C)C)C(C)C)c([N+](=O)[O-])cc1C.
What is the InChIKey of (5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate?
The InChIKey is MLJZKYGVNQBTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O8S/c1-11(2)18(12(3)4)17(20)26-10-28(23,24)27-9-14-8-16(25-6)13(5)7-15(14)19(21)22/h7-8,11-12H,9-10H2,1-6H3.
What are the key properties of (5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate?
(5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate has a molecular weight of 418.47 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate is sourced from PubChem (CID 170247191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).