[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C22H22ClN3O6S — CID 154771102

IUPAC[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCN(c1ccc(OC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O6S/c1-25(33(30,31)18-10-4-15(23)5-11-18)16-6-8-17(9-7-16)32-19(27)14-26-20(28)22(24-21(26)29)12-2-3-13-22/h4-11H,2-3,12-14H2,1H3,(H,24,29)
InChIKeyDWTPPWWHHVDYRD-UHFFFAOYSA-N
MW491.95 g/mol
LogP2.94
Rot. Bonds6

About [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 154771102) has the molecular formula C22H22ClN3O6S and a molecular weight of 491.95 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID154771102
Molecular FormulaC22H22ClN3O6S
Molecular Weight491.95 g/mol
Exact Mass491.09
IUPAC Name[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCN(c1ccc(OC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O6S/c1-25(33(30,31)18-10-4-15(23)5-11-18)16-6-8-17(9-7-16)32-19(27)14-26-20(28)22(24-21(26)29)12-2-3-13-22/h4-11H,2-3,12-14H2,1H3,(H,24,29)
InChIKeyDWTPPWWHHVDYRD-UHFFFAOYSA-N
XLogP2.94
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 154771102) is [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is CN(c1ccc(OC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is DWTPPWWHHVDYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O6S/c1-25(33(30,31)18-10-4-15(23)5-11-18)16-6-8-17(9-7-16)32-19(27)14-26-20(28)22(24-21(26)29)12-2-3-13-22/h4-11H,2-3,12-14H2,1H3,(H,24,29).
What are the key properties of [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 491.95 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 154771102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).