4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid

C17H22ClNO5S — CID 135113090

IUPAC4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid
SMILESCO[C@@H]1CCC[C@@]12CCCN(S(=O)(=O)c1cc(C(=O)O)ccc1Cl)C2
InChIInChI=1S/C17H22ClNO5S/c1-24-15-4-2-7-17(15)8-3-9-19(11-17)25(22,23)14-10-12(16(20)21)5-6-13(14)18/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,20,21)/t15-,17+/m1/s1
InChIKeyPZMPGCXCSMRBQK-WBVHZDCISA-N
MW387.89 g/mol
LogP3.01
Rot. Bonds4

About 4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid

4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid (PubChem CID 135113090) has the molecular formula C17H22ClNO5S and a molecular weight of 387.89 g/mol. Its IUPAC name is 4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid
PubChem CID135113090
Molecular FormulaC17H22ClNO5S
Molecular Weight387.89 g/mol
Exact Mass387.09
IUPAC Name4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid
SMILESCO[C@@H]1CCC[C@@]12CCCN(S(=O)(=O)c1cc(C(=O)O)ccc1Cl)C2
InChIInChI=1S/C17H22ClNO5S/c1-24-15-4-2-7-17(15)8-3-9-19(11-17)25(22,23)14-10-12(16(20)21)5-6-13(14)18/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,20,21)/t15-,17+/m1/s1
InChIKeyPZMPGCXCSMRBQK-WBVHZDCISA-N
XLogP3.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid with MolForge

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Related Compounds

3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid
CID 135107118
(4R,5S)-4-methoxy-7-(2-methoxy-4-methylphenyl)sulfonyl-7-azaspiro[4.5]decane
CID 135108128
(4R,5R)-7-(5-chlorothiophen-2-yl)sulfonyl-4-methoxy-7-azaspiro[4.5]decane
CID 135108992
4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 64569842
methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate
CID 107225197
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
4-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54898052
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
CID 1216844
3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid
CID 103355689
4-chloro-N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068470

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid?
The IUPAC name of 4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid (CID 135113090) is 4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid is CO[C@@H]1CCC[C@@]12CCCN(S(=O)(=O)c1cc(C(=O)O)ccc1Cl)C2.
What is the InChIKey of 4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid?
The InChIKey is PZMPGCXCSMRBQK-WBVHZDCISA-N. The full InChI is InChI=1S/C17H22ClNO5S/c1-24-15-4-2-7-17(15)8-3-9-19(11-17)25(22,23)14-10-12(16(20)21)5-6-13(14)18/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,20,21)/t15-,17+/m1/s1.
What are the key properties of 4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid?
4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid has a molecular weight of 387.89 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 135113090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).