2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid

C15H18ClNO5S — CID 146133649

IUPAC2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCC3(CCOC3)C2)cc1Cl
InChIInChI=1S/C15H18ClNO5S/c16-13-8-11(2-3-12(13)14(18)19)23(20,21)17-6-1-4-15(9-17)5-7-22-10-15/h2-3,8H,1,4-7,9-10H2,(H,18,19)
InChIKeyDQJUEBXTNGBICK-UHFFFAOYSA-N
MW359.83 g/mol
LogP2.23
Rot. Bonds3

About 2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid

2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid (PubChem CID 146133649) has the molecular formula C15H18ClNO5S and a molecular weight of 359.83 g/mol. Its IUPAC name is 2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid
PubChem CID146133649
Molecular FormulaC15H18ClNO5S
Molecular Weight359.83 g/mol
Exact Mass359.06
IUPAC Name2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCC3(CCOC3)C2)cc1Cl
InChIInChI=1S/C15H18ClNO5S/c16-13-8-11(2-3-12(13)14(18)19)23(20,21)17-6-1-4-15(9-17)5-7-22-10-15/h2-3,8H,1,4-7,9-10H2,(H,18,19)
InChIKeyDQJUEBXTNGBICK-UHFFFAOYSA-N
XLogP2.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dimethyl-5-[[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]sulfonyl]benzimidazol-2-one
CID 97208631
2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid
CID 107216439
2-chloro-4-(oxazinan-2-ylsulfonyl)benzoic acid
CID 107090245
4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid
CID 107090004
2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid
CID 79695688
2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid
CID 167775188
2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid
CID 136531151
2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid
CID 136547952
5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid
CID 154811374
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid
CID 136533171
2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
CID 107215656
2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid?
The IUPAC name of 2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid (CID 146133649) is 2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid?
The canonical SMILES for 2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCCC3(CCOC3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid?
The InChIKey is DQJUEBXTNGBICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO5S/c16-13-8-11(2-3-12(13)14(18)19)23(20,21)17-6-1-4-15(9-17)5-7-22-10-15/h2-3,8H,1,4-7,9-10H2,(H,18,19).
What are the key properties of 2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid?
2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid has a molecular weight of 359.83 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)benzoic acid is sourced from PubChem (CID 146133649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).