3-[(2,3-dihydro-1H-inden-5-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid

C16H21NO5S — CID 166273611

IUPAC3-[(2,3-dihydro-1H-inden-5-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid
SMILESCOC1(CNS(=O)(=O)c2ccc3c(c2)CCC3)CC(C(=O)O)C1
InChIInChI=1S/C16H21NO5S/c1-22-16(8-13(9-16)15(18)19)10-17-23(20,21)14-6-5-11-3-2-4-12(11)7-14/h5-7,13,17H,2-4,8-10H2,1H3,(H,18,19)
InChIKeyBQEGQWUZVKBPRH-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.33
Rot. Bonds6

About 3-[(2,3-dihydro-1H-inden-5-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid

3-[(2,3-dihydro-1H-inden-5-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid (PubChem CID 166273611) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 3-[(2,3-dihydro-1H-inden-5-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3-dihydro-1H-inden-5-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid
PubChem CID166273611
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name3-[(2,3-dihydro-1H-inden-5-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid
SMILESCOC1(CNS(=O)(=O)c2ccc3c(c2)CCC3)CC(C(=O)O)C1
InChIInChI=1S/C16H21NO5S/c1-22-16(8-13(9-16)15(18)19)10-17-23(20,21)14-6-5-11-3-2-4-12(11)7-14/h5-7,13,17H,2-4,8-10H2,1H3,(H,18,19)
InChIKeyBQEGQWUZVKBPRH-UHFFFAOYSA-N
XLogP1.33
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(4-chlorophenyl)sulfonylamino]methyl]-3-methoxycyclobutane-1-carboxylic acid
CID 166273610
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 110416948
N-ethyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 43212855
N-[(4-chlorocyclohexyl)methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 106136241
methyl 2-chloro-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
CID 103493556
methyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
CID 103493750
N-[2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)ethyl]acetamide
CID 26943012
2-methyl-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid
CID 62676412
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 114749922
methyl (2R)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
CID 113257635
N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 65031254
N-(2-aminopropyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 55230484

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydro-1H-inden-5-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(2,3-dihydro-1H-inden-5-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid (CID 166273611) is 3-[(2,3-dihydro-1H-inden-5-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,3-dihydro-1H-inden-5-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(2,3-dihydro-1H-inden-5-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid is COC1(CNS(=O)(=O)c2ccc3c(c2)CCC3)CC(C(=O)O)C1.
What is the InChIKey of 3-[(2,3-dihydro-1H-inden-5-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid?
The InChIKey is BQEGQWUZVKBPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-22-16(8-13(9-16)15(18)19)10-17-23(20,21)14-6-5-11-3-2-4-12(11)7-14/h5-7,13,17H,2-4,8-10H2,1H3,(H,18,19).
What are the key properties of 3-[(2,3-dihydro-1H-inden-5-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid?
3-[(2,3-dihydro-1H-inden-5-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid has a molecular weight of 339.41 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dihydro-1H-inden-5-ylsulfonylamino)methyl]-3-methoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 166273611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).