N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-(prop-2-ynylsulfamoyl)benzamide

C18H22N2O5S — CID 97255507

IUPACN-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCO[C@@]3(CCOC3)C2)cc1
InChIInChI=1S/C18H22N2O5S/c1-2-9-19-26(22,23)16-5-3-14(4-6-16)17(21)20-15-7-10-25-18(12-15)8-11-24-13-18/h1,3-6,15,19H,7-13H2,(H,20,21)/t15-,18+/m1/s1
InChIKeyHCMNARAIZNGYKH-QAPCUYQASA-N
MW378.45 g/mol
LogP0.67
Rot. Bonds5

About N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-(prop-2-ynylsulfamoyl)benzamide

N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 97255507) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-(prop-2-ynylsulfamoyl)benzamide
PubChem CID97255507
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC NameN-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCO[C@@]3(CCOC3)C2)cc1
InChIInChI=1S/C18H22N2O5S/c1-2-9-19-26(22,23)16-5-3-14(4-6-16)17(21)20-15-7-10-25-18(12-15)8-11-24-13-18/h1,3-6,15,19H,7-13H2,(H,20,21)/t15-,18+/m1/s1
InChIKeyHCMNARAIZNGYKH-QAPCUYQASA-N
XLogP0.67
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-(prop-2-ynylsulfamoyl)benzamide (CID 97255507) is N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCO[C@@]3(CCOC3)C2)cc1.
What is the InChIKey of N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is HCMNARAIZNGYKH-QAPCUYQASA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-2-9-19-26(22,23)16-5-3-14(4-6-16)17(21)20-15-7-10-25-18(12-15)8-11-24-13-18/h1,3-6,15,19H,7-13H2,(H,20,21)/t15-,18+/m1/s1.
What are the key properties of N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-(prop-2-ynylsulfamoyl)benzamide?
N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 378.45 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 97255507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).