(1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C21H21NO3S — CID 100732356

IUPAC(1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C21H21NO3S/c23-20(18-13-10-11-14(12-13)19(18)21(24)25)22-16-8-4-5-9-17(16)26-15-6-2-1-3-7-15/h1-9,13-14,18-19H,10-12H2,(H,22,23)(H,24,25)/t13-,14-,18-,19+/m0/s1
InChIKeyOBWXFODKMAXEFK-KODHJQJWSA-N
MW367.47 g/mol
LogP4.52
Rot. Bonds5

About (1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 100732356) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID100732356
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name(1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C21H21NO3S/c23-20(18-13-10-11-14(12-13)19(18)21(24)25)22-16-8-4-5-9-17(16)26-15-6-2-1-3-7-15/h1-9,13-14,18-19H,10-12H2,(H,22,23)(H,24,25)/t13-,14-,18-,19+/m0/s1
InChIKeyOBWXFODKMAXEFK-KODHJQJWSA-N
XLogP4.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1S,2S,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98297529
(1R,2S,3R,4R)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98310934
(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581479
(1S,2S,3R,4R)-3-[(2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51398600
3-[(2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4591687
1-phenyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide
CID 17152506
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
(1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40636116
N-(2-phenylsulfanylphenyl)oxolane-2-carboxamide
CID 2973789
(1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581474
3-amino-N-(2-phenylsulfanylphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119674872
(2R,3S)-3-(phenylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 1400202

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 100732356) is (1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of (1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is OBWXFODKMAXEFK-KODHJQJWSA-N. The full InChI is InChI=1S/C21H21NO3S/c23-20(18-13-10-11-14(12-13)19(18)21(24)25)22-16-8-4-5-9-17(16)26-15-6-2-1-3-7-15/h1-9,13-14,18-19H,10-12H2,(H,22,23)(H,24,25)/t13-,14-,18-,19+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 367.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 100732356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).