(1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H18N2O5S2 — CID 25391540

IUPAC(1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C18H18N2O5S2/c21-17(12-6-1-2-7-13(12)18(22)23)19-14-8-3-4-9-15(14)20-27(24,25)16-10-5-11-26-16/h1-5,8-13,20H,6-7H2,(H,19,21)(H,22,23)/t12-,13-/m1/s1
InChIKeyZNZHVJHJFLPPAI-CHWSQXEVSA-N
MW406.49 g/mol
LogP3.15
Rot. Bonds6

About (1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 25391540) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID25391540
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Name(1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C18H18N2O5S2/c21-17(12-6-1-2-7-13(12)18(22)23)19-14-8-3-4-9-15(14)20-27(24,25)16-10-5-11-26-16/h1-5,8-13,20H,6-7H2,(H,19,21)(H,22,23)/t12-,13-/m1/s1
InChIKeyZNZHVJHJFLPPAI-CHWSQXEVSA-N
XLogP3.15
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4R)-3-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336656
(1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 27521047
6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 17377444
N-[2-[[(2-methylcyclopropanecarbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 43016985
2-[(1R)-cyclopent-2-en-1-yl]-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 30900728
6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2865228
(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 790829
(1R,6R)-6-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 897574
2-(thiophen-2-ylsulfonylamino)benzamide
CID 769135
(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 8893563
6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331621
(1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 34355646

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 25391540) is (1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccccc1NS(=O)(=O)c1cccs1.
What is the InChIKey of (1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZNZHVJHJFLPPAI-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c21-17(12-6-1-2-7-13(12)18(22)23)19-14-8-3-4-9-15(14)20-27(24,25)16-10-5-11-26-16/h1-5,8-13,20H,6-7H2,(H,19,21)(H,22,23)/t12-,13-/m1/s1.
What are the key properties of (1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 406.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[[2-(thiophen-2-ylsulfonylamino)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 25391540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).