1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate

C27H36N2O9S — CID 70034892

IUPAC1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)C(NC(=O)OC2COCOC2)C(C)O)cc1OC1CCCC1
InChIInChI=1S/C27H36N2O9S/c1-19(30)26(28-27(31)38-22-16-35-18-36-17-22)29(15-20-8-4-3-5-9-20)39(32,33)23-12-13-24(34-2)25(14-23)37-21-10-6-7-11-21/h3-5,8-9,12-14,19,21-22,26,30H,6-7,10-11,15-18H2,1-2H3,(H,28,31)
InChIKeyTVXRBJSJRCSFMV-UHFFFAOYSA-N
MW564.66 g/mol
LogP3.01
Rot. Bonds11

About 1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate

1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate (PubChem CID 70034892) has the molecular formula C27H36N2O9S and a molecular weight of 564.66 g/mol. Its IUPAC name is 1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Name1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate
PubChem CID70034892
Molecular FormulaC27H36N2O9S
Molecular Weight564.66 g/mol
Exact Mass564.21
IUPAC Name1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)C(NC(=O)OC2COCOC2)C(C)O)cc1OC1CCCC1
InChIInChI=1S/C27H36N2O9S/c1-19(30)26(28-27(31)38-22-16-35-18-36-17-22)29(15-20-8-4-3-5-9-20)39(32,33)23-12-13-24(34-2)25(14-23)37-21-10-6-7-11-21/h3-5,8-9,12-14,19,21-22,26,30H,6-7,10-11,15-18H2,1-2H3,(H,28,31)
InChIKeyTVXRBJSJRCSFMV-UHFFFAOYSA-N
XLogP3.01
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate?
The IUPAC name of 1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate (CID 70034892) is 1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate.
What is the SMILES notation for 1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate?
The canonical SMILES for 1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate is COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(NC(=O)OC2COCOC2)C(C)O)cc1OC1CCCC1.
What is the InChIKey of 1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate?
The InChIKey is TVXRBJSJRCSFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O9S/c1-19(30)26(28-27(31)38-22-16-35-18-36-17-22)29(15-20-8-4-3-5-9-20)39(32,33)23-12-13-24(34-2)25(14-23)37-21-10-6-7-11-21/h3-5,8-9,12-14,19,21-22,26,30H,6-7,10-11,15-18H2,1-2H3,(H,28,31).
What are the key properties of 1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate?
1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate has a molecular weight of 564.66 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 70034892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).