3-[(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)sulfonyl]-4-propan-2-ylbenzoic acid

C19H27NO6S — CID 146130175

IUPAC3-[(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)sulfonyl]-4-propan-2-ylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)O)ccc2C(C)C)CC2(CCOCC2)O1
InChIInChI=1S/C19H27NO6S/c1-13(2)16-5-4-15(18(21)22)10-17(16)27(23,24)20-11-14(3)26-19(12-20)6-8-25-9-7-19/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,21,22)
InChIKeyITNAPQFQYBRXMQ-UHFFFAOYSA-N
MW397.49 g/mol
LogP2.47
Rot. Bonds4

About 3-[(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)sulfonyl]-4-propan-2-ylbenzoic acid

3-[(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)sulfonyl]-4-propan-2-ylbenzoic acid (PubChem CID 146130175) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is 3-[(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)sulfonyl]-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)sulfonyl]-4-propan-2-ylbenzoic acid
PubChem CID146130175
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Name3-[(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)sulfonyl]-4-propan-2-ylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)O)ccc2C(C)C)CC2(CCOCC2)O1
InChIInChI=1S/C19H27NO6S/c1-13(2)16-5-4-15(18(21)22)10-17(16)27(23,24)20-11-14(3)26-19(12-20)6-8-25-9-7-19/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,21,22)
InChIKeyITNAPQFQYBRXMQ-UHFFFAOYSA-N
XLogP2.47
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-morpholin-4-ylcyclopropyl)methylsulfamoyl]-4-propan-2-ylbenzoic acid
CID 146129064
3-(3-carbamoylpiperidin-1-yl)sulfonyl-4-propan-2-ylbenzoic acid
CID 132968723
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoic acid
CID 9160496
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
CID 107215840
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 79188648
1-methyl-6-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecane-4-carbonyl)-3,4-dihydroquinolin-2-one
CID 139005822
N-[2,6-di(propan-2-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2669419
4-amino-3-morpholin-4-ylsulfonylbenzoic acid
CID 89358468
4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid
CID 129470656
4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid
CID 166273277
6-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyridine-2-carboxylic acid
CID 122057048

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)sulfonyl]-4-propan-2-ylbenzoic acid?
The IUPAC name of 3-[(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)sulfonyl]-4-propan-2-ylbenzoic acid (CID 146130175) is 3-[(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)sulfonyl]-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 3-[(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)sulfonyl]-4-propan-2-ylbenzoic acid?
The canonical SMILES for 3-[(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)sulfonyl]-4-propan-2-ylbenzoic acid is CC1CN(S(=O)(=O)c2cc(C(=O)O)ccc2C(C)C)CC2(CCOCC2)O1.
What is the InChIKey of 3-[(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)sulfonyl]-4-propan-2-ylbenzoic acid?
The InChIKey is ITNAPQFQYBRXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6S/c1-13(2)16-5-4-15(18(21)22)10-17(16)27(23,24)20-11-14(3)26-19(12-20)6-8-25-9-7-19/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,21,22).
What are the key properties of 3-[(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)sulfonyl]-4-propan-2-ylbenzoic acid?
3-[(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)sulfonyl]-4-propan-2-ylbenzoic acid has a molecular weight of 397.49 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)sulfonyl]-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 146130175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).