(1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C16H20N2O3S — CID 99803971

IUPAC(1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C16H20N2O3S/c1-2-17-22(20,21)14-7-5-13(6-8-14)18-16(19)15-10-11-3-4-12(15)9-11/h3-8,11-12,15,17H,2,9-10H2,1H3,(H,18,19)/t11-,12+,15-/m0/s1
InChIKeyQKVLBDTVSNTDJH-ZOWXZIJZSA-N
MW320.41 g/mol
LogP2.14
Rot. Bonds5

About (1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 99803971) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is (1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID99803971
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name(1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C16H20N2O3S/c1-2-17-22(20,21)14-7-5-13(6-8-14)18-16(19)15-10-11-3-4-12(15)9-11/h3-8,11-12,15,17H,2,9-10H2,1H3,(H,18,19)/t11-,12+,15-/m0/s1
InChIKeyQKVLBDTVSNTDJH-ZOWXZIJZSA-N
XLogP2.14
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S)-N-(4-acetamidophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98514685
N-(4-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42906596
2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid
CID 136554253
N-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 13416955
cis-(1R,2S)-2-methyl-N-[4-(propylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 28846768
(2R)-N-[4-(ethylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 103795165
(2S)-N-[4-(ethylsulfamoyl)phenyl]piperidine-2-carboxamide
CID 103808975
2-[[4-(propylsulfamoyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974955
N-(3-sulfamoylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 60635841
4-[4-(ethylsulfamoyl)anilino]-4-oxobutanoic acid
CID 60941281
N-[4-(ethylsulfamoyl)phenyl]butanamide
CID 2992581
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7041397

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 99803971) is (1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CCNS(=O)(=O)c1ccc(NC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)cc1.
What is the InChIKey of (1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is QKVLBDTVSNTDJH-ZOWXZIJZSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-2-17-22(20,21)14-7-5-13(6-8-14)18-16(19)15-10-11-3-4-12(15)9-11/h3-8,11-12,15,17H,2,9-10H2,1H3,(H,18,19)/t11-,12+,15-/m0/s1.
What are the key properties of (1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 320.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 99803971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).