N-[4-[4-ethoxy-2,2-bis(methoxycarbonyl)-4-oxobutyl]phenyl]sulfamate

C16H20NO9S- — CID 91936118

IUPACN-[4-[4-ethoxy-2,2-bis(methoxycarbonyl)-4-oxobutyl]phenyl]sulfamate
SMILESCCOC(=O)CC(Cc1ccc(NS(=O)(=O)[O-])cc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H21NO9S/c1-4-26-13(18)10-16(14(19)24-2,15(20)25-3)9-11-5-7-12(8-6-11)17-27(21,22)23/h5-8,17H,4,9-10H2,1-3H3,(H,21,22,23)/p-1
InChIKeyZQFIMXZPJNDCFH-UHFFFAOYSA-M
MW402.40 g/mol
LogP0.39
Rot. Bonds9

About N-[4-[4-ethoxy-2,2-bis(methoxycarbonyl)-4-oxobutyl]phenyl]sulfamate

N-[4-[4-ethoxy-2,2-bis(methoxycarbonyl)-4-oxobutyl]phenyl]sulfamate (PubChem CID 91936118) has the molecular formula C16H20NO9S- and a molecular weight of 402.40 g/mol. Its IUPAC name is N-[4-[4-ethoxy-2,2-bis(methoxycarbonyl)-4-oxobutyl]phenyl]sulfamate.

Molecular Properties

Compound NameN-[4-[4-ethoxy-2,2-bis(methoxycarbonyl)-4-oxobutyl]phenyl]sulfamate
PubChem CID91936118
Molecular FormulaC16H20NO9S-
Molecular Weight402.40 g/mol
Exact Mass402.09
IUPAC NameN-[4-[4-ethoxy-2,2-bis(methoxycarbonyl)-4-oxobutyl]phenyl]sulfamate
SMILESCCOC(=O)CC(Cc1ccc(NS(=O)(=O)[O-])cc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H21NO9S/c1-4-26-13(18)10-16(14(19)24-2,15(20)25-3)9-11-5-7-12(8-6-11)17-27(21,22)23/h5-8,17H,4,9-10H2,1-3H3,(H,21,22,23)/p-1
InChIKeyZQFIMXZPJNDCFH-UHFFFAOYSA-M
XLogP0.39
TPSA148.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-ethoxy-2,2-bis(methoxycarbonyl)-4-oxobutyl]phenyl]sulfamate?
The IUPAC name of N-[4-[4-ethoxy-2,2-bis(methoxycarbonyl)-4-oxobutyl]phenyl]sulfamate (CID 91936118) is N-[4-[4-ethoxy-2,2-bis(methoxycarbonyl)-4-oxobutyl]phenyl]sulfamate.
What is the SMILES notation for N-[4-[4-ethoxy-2,2-bis(methoxycarbonyl)-4-oxobutyl]phenyl]sulfamate?
The canonical SMILES for N-[4-[4-ethoxy-2,2-bis(methoxycarbonyl)-4-oxobutyl]phenyl]sulfamate is CCOC(=O)CC(Cc1ccc(NS(=O)(=O)[O-])cc1)(C(=O)OC)C(=O)OC.
What is the InChIKey of N-[4-[4-ethoxy-2,2-bis(methoxycarbonyl)-4-oxobutyl]phenyl]sulfamate?
The InChIKey is ZQFIMXZPJNDCFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21NO9S/c1-4-26-13(18)10-16(14(19)24-2,15(20)25-3)9-11-5-7-12(8-6-11)17-27(21,22)23/h5-8,17H,4,9-10H2,1-3H3,(H,21,22,23)/p-1.
What are the key properties of N-[4-[4-ethoxy-2,2-bis(methoxycarbonyl)-4-oxobutyl]phenyl]sulfamate?
N-[4-[4-ethoxy-2,2-bis(methoxycarbonyl)-4-oxobutyl]phenyl]sulfamate has a molecular weight of 402.40 g/mol, XLogP of 0.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-ethoxy-2,2-bis(methoxycarbonyl)-4-oxobutyl]phenyl]sulfamate is sourced from PubChem (CID 91936118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).