tert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate

C31H40N2O8S — CID 118565467

IUPACtert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate
SMILESCOCCOCN(C(=O)OC(C)(C)C)c1ccc(N(COCCOC)S(=O)(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C31H40N2O8S/c1-31(2,3)41-30(34)32(23-39-21-19-37-4)26-15-17-27(18-16-26)33(24-40-22-20-38-5)42(35,36)29-14-10-9-13-28(29)25-11-7-6-8-12-25/h6-18H,19-24H2,1-5H3
InChIKeyVFMUGBVCLCZMDG-UHFFFAOYSA-N
MW600.73 g/mol
LogP5.53
Rot. Bonds15

About tert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate

tert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate (PubChem CID 118565467) has the molecular formula C31H40N2O8S and a molecular weight of 600.73 g/mol. Its IUPAC name is tert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate
PubChem CID118565467
Molecular FormulaC31H40N2O8S
Molecular Weight600.73 g/mol
Exact Mass600.25
IUPAC Nametert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate
SMILESCOCCOCN(C(=O)OC(C)(C)C)c1ccc(N(COCCOC)S(=O)(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C31H40N2O8S/c1-31(2,3)41-30(34)32(23-39-21-19-37-4)26-15-17-27(18-16-26)33(24-40-22-20-38-5)42(35,36)29-14-10-9-13-28(29)25-11-7-6-8-12-25/h6-18H,19-24H2,1-5H3
InChIKeyVFMUGBVCLCZMDG-UHFFFAOYSA-N
XLogP5.53
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate (CID 118565467) is tert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate is COCCOCN(C(=O)OC(C)(C)C)c1ccc(N(COCCOC)S(=O)(=O)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate?
The InChIKey is VFMUGBVCLCZMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O8S/c1-31(2,3)41-30(34)32(23-39-21-19-37-4)26-15-17-27(18-16-26)33(24-40-22-20-38-5)42(35,36)29-14-10-9-13-28(29)25-11-7-6-8-12-25/h6-18H,19-24H2,1-5H3.
What are the key properties of tert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate?
tert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate has a molecular weight of 600.73 g/mol, XLogP of 5.53, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate is sourced from PubChem (CID 118565467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).