(1R,6S)-6-(3,4-dihydro-1H-isochromen-7-ylsulfonylamino)cyclohex-3-ene-1-carboxylic acid

C16H19NO5S — CID 166290515

IUPAC(1R,6S)-6-(3,4-dihydro-1H-isochromen-7-ylsulfonylamino)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@@H]1NS(=O)(=O)c1ccc2c(c1)COCC2
InChIInChI=1S/C16H19NO5S/c18-16(19)14-3-1-2-4-15(14)17-23(20,21)13-6-5-11-7-8-22-10-12(11)9-13/h1-2,5-6,9,14-15,17H,3-4,7-8,10H2,(H,18,19)/t14-,15+/m1/s1
InChIKeyUSZFXTXUPAZXMF-CABCVRRESA-N
MW337.40 g/mol
LogP1.46
Rot. Bonds4

About (1R,6S)-6-(3,4-dihydro-1H-isochromen-7-ylsulfonylamino)cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-(3,4-dihydro-1H-isochromen-7-ylsulfonylamino)cyclohex-3-ene-1-carboxylic acid (PubChem CID 166290515) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is (1R,6S)-6-(3,4-dihydro-1H-isochromen-7-ylsulfonylamino)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-(3,4-dihydro-1H-isochromen-7-ylsulfonylamino)cyclohex-3-ene-1-carboxylic acid
PubChem CID166290515
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name(1R,6S)-6-(3,4-dihydro-1H-isochromen-7-ylsulfonylamino)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@@H]1NS(=O)(=O)c1ccc2c(c1)COCC2
InChIInChI=1S/C16H19NO5S/c18-16(19)14-3-1-2-4-15(14)17-23(20,21)13-6-5-11-7-8-22-10-12(11)9-13/h1-2,5-6,9,14-15,17H,3-4,7-8,10H2,(H,18,19)/t14-,15+/m1/s1
InChIKeyUSZFXTXUPAZXMF-CABCVRRESA-N
XLogP1.46
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)cyclopentane-1-carboxylic acid
CID 167750721
N-(2-cyclohexylcyclopropyl)-1,3-dihydro-2-benzofuran-5-sulfonamide
CID 136528429
2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)sulfonylamino]cyclooctane-1-carboxylic acid
CID 154742702
N-(2-hydroxycyclohexyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 62359610
(2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 119365630
4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 66241480
N-(4-methylpyrrolidin-3-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 104826100
2-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 64818390
2,2-dichloro-N-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)cyclopropane-1-carboxamide
CID 136520718
2-[1-(3,4-dihydro-1H-isochromen-7-yl)cyclopropyl]acetic acid
CID 84795332
N-(2-aminocyclopentyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 63251986
N-(2-fluorocyclopentyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 126857791

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(3,4-dihydro-1H-isochromen-7-ylsulfonylamino)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-(3,4-dihydro-1H-isochromen-7-ylsulfonylamino)cyclohex-3-ene-1-carboxylic acid (CID 166290515) is (1R,6S)-6-(3,4-dihydro-1H-isochromen-7-ylsulfonylamino)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-(3,4-dihydro-1H-isochromen-7-ylsulfonylamino)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-(3,4-dihydro-1H-isochromen-7-ylsulfonylamino)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@@H]1CC=CC[C@@H]1NS(=O)(=O)c1ccc2c(c1)COCC2.
What is the InChIKey of (1R,6S)-6-(3,4-dihydro-1H-isochromen-7-ylsulfonylamino)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is USZFXTXUPAZXMF-CABCVRRESA-N. The full InChI is InChI=1S/C16H19NO5S/c18-16(19)14-3-1-2-4-15(14)17-23(20,21)13-6-5-11-7-8-22-10-12(11)9-13/h1-2,5-6,9,14-15,17H,3-4,7-8,10H2,(H,18,19)/t14-,15+/m1/s1.
What are the key properties of (1R,6S)-6-(3,4-dihydro-1H-isochromen-7-ylsulfonylamino)cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-(3,4-dihydro-1H-isochromen-7-ylsulfonylamino)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 337.40 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(3,4-dihydro-1H-isochromen-7-ylsulfonylamino)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 166290515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).