3-[3-chloro-4-(4-methoxyphenoxy)phenyl]sulfonyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decane-3-carboxylic acid

C28H34ClNO8S — CID 118159024

IUPAC3-[3-chloro-4-(4-methoxyphenoxy)phenyl]sulfonyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decane-3-carboxylic acid
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)O)CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3)cc2Cl)cc1
InChIInChI=1S/C28H34ClNO8S/c1-26(2,3)38-25(33)30-15-13-27(14-16-30)11-12-28(18-27,24(31)32)39(34,35)21-9-10-23(22(29)17-21)37-20-7-5-19(36-4)6-8-20/h5-10,17H,11-16,18H2,1-4H3,(H,31,32)
InChIKeyXBSMTEWOJZQMPL-UHFFFAOYSA-N
MW580.10 g/mol
LogP5.94
Rot. Bonds6

About 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]sulfonyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decane-3-carboxylic acid

3-[3-chloro-4-(4-methoxyphenoxy)phenyl]sulfonyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 118159024) has the molecular formula C28H34ClNO8S and a molecular weight of 580.10 g/mol. Its IUPAC name is 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]sulfonyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(4-methoxyphenoxy)phenyl]sulfonyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID118159024
Molecular FormulaC28H34ClNO8S
Molecular Weight580.10 g/mol
Exact Mass579.17
IUPAC Name3-[3-chloro-4-(4-methoxyphenoxy)phenyl]sulfonyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decane-3-carboxylic acid
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)O)CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3)cc2Cl)cc1
InChIInChI=1S/C28H34ClNO8S/c1-26(2,3)38-25(33)30-15-13-27(14-16-30)11-12-28(18-27,24(31)32)39(34,35)21-9-10-23(22(29)17-21)37-20-7-5-19(36-4)6-8-20/h5-10,17H,11-16,18H2,1-4H3,(H,31,32)
InChIKeyXBSMTEWOJZQMPL-UHFFFAOYSA-N
XLogP5.94
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.10
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]sulfonyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride
CID 11598734
N-hydroxy-3-[4-(4-methoxyphenoxy)phenyl]sulfonyl-8-propanoyl-8-azaspiro[4.5]decane-3-carboxamide
CID 160744990
(3S)-3-(3-chloro-4-methoxyphenyl)sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide
CID 118179842
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate
CID 22985992
N-hydroxy-3-[4-(4-methoxyphenoxy)phenyl]sulfonyl-8-phenyl-8-azaspiro[4.5]decane-3-carboxamide
CID 72948809
tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 52918623
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate
CID 22985962
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]sulfonyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]sulfonyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decane-3-carboxylic acid (CID 118159024) is 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]sulfonyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]sulfonyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]sulfonyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decane-3-carboxylic acid is COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)O)CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3)cc2Cl)cc1.
What is the InChIKey of 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]sulfonyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is XBSMTEWOJZQMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClNO8S/c1-26(2,3)38-25(33)30-15-13-27(14-16-30)11-12-28(18-27,24(31)32)39(34,35)21-9-10-23(22(29)17-21)37-20-7-5-19(36-4)6-8-20/h5-10,17H,11-16,18H2,1-4H3,(H,31,32).
What are the key properties of 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]sulfonyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decane-3-carboxylic acid?
3-[3-chloro-4-(4-methoxyphenoxy)phenyl]sulfonyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 580.10 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(4-methoxyphenoxy)phenyl]sulfonyl-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 118159024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).