[2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate

C24H27ClN2O7S — CID 118179860

IUPAC[2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2Cl)cc1
InChIInChI=1S/C24H27ClN2O7S/c1-33-17-4-2-16(3-5-17)21(28)34-20-7-6-18(14-19(20)25)35(31,32)24(22(29)27-30)9-8-23(15-24)10-12-26-13-11-23/h2-7,14,26,30H,8-13,15H2,1H3,(H,27,29)
InChIKeyTVYWKGIOFJEPQW-UHFFFAOYSA-N
MW523.01 g/mol
LogP3.14
Rot. Bonds6

About [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate

[2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate (PubChem CID 118179860) has the molecular formula C24H27ClN2O7S and a molecular weight of 523.01 g/mol. Its IUPAC name is [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate
PubChem CID118179860
Molecular FormulaC24H27ClN2O7S
Molecular Weight523.01 g/mol
Exact Mass522.12
IUPAC Name[2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2Cl)cc1
InChIInChI=1S/C24H27ClN2O7S/c1-33-17-4-2-16(3-5-17)21(28)34-20-7-6-18(14-19(20)25)35(31,32)24(22(29)27-30)9-8-23(15-24)10-12-26-13-11-23/h2-7,14,26,30H,8-13,15H2,1H3,(H,27,29)
InChIKeyTVYWKGIOFJEPQW-UHFFFAOYSA-N
XLogP3.14
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.01
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate (CID 118179860) is [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2Cl)cc1.
What is the InChIKey of [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate?
The InChIKey is TVYWKGIOFJEPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O7S/c1-33-17-4-2-16(3-5-17)21(28)34-20-7-6-18(14-19(20)25)35(31,32)24(22(29)27-30)9-8-23(15-24)10-12-26-13-11-23/h2-7,14,26,30H,8-13,15H2,1H3,(H,27,29).
What are the key properties of [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate?
[2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate has a molecular weight of 523.01 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 118179860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).