3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C19H22Cl2N2O5S — CID 54574834

IUPAC3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H22Cl2N2O5S/c20-12-7-13(21)9-14(8-12)29(27,28)23-5-1-2-15(23)18(24)22-17-11-4-3-10(6-11)16(17)19(25)26/h7-11,15-17H,1-6H2,(H,22,24)(H,25,26)/t10?,11?,15-,16?,17?/m0/s1
InChIKeyZZVNNBLFSQQZJU-JFRQKCRTSA-N
MW461.37 g/mol
LogP2.76
Rot. Bonds5

About 3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 54574834) has the molecular formula C19H22Cl2N2O5S and a molecular weight of 461.37 g/mol. Its IUPAC name is 3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID54574834
Molecular FormulaC19H22Cl2N2O5S
Molecular Weight461.37 g/mol
Exact Mass460.06
IUPAC Name3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H22Cl2N2O5S/c20-12-7-13(21)9-14(8-12)29(27,28)23-5-1-2-15(23)18(24)22-17-11-4-3-10(6-11)16(17)19(25)26/h7-11,15-17H,1-6H2,(H,22,24)(H,25,26)/t10?,11?,15-,16?,17?/m0/s1
InChIKeyZZVNNBLFSQQZJU-JFRQKCRTSA-N
XLogP2.76
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)sulfonyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 43011395
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260963
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 20793889
(2S)-1-(4-chlorophenyl)sulfonyl-N-cyclopropylpiperidine-2-carboxamide
CID 92887706
1-(2,4,6-trichlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43361188
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid
CID 20687428
(3S)-1-(3,5-dichlorophenyl)sulfonyl-N-(3-hydroxycyclohexyl)piperidine-3-carboxamide
CID 11618939
methyl 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-yl-3-oxopropanoate
CID 165341681
(2R)-N-(4-benzamidocyclohexyl)-1-(benzenesulfonyl)pyrrolidine-2-carboxamide
CID 24717448
(2R)-1-(4-carbamoylphenyl)sulfonyl-N-(3-ethyl-2-bicyclo[3.3.1]nonanyl)pyrrolidine-2-carboxamide
CID 71193706
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pentanoic acid
CID 10129264

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 54574834) is 3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZZVNNBLFSQQZJU-JFRQKCRTSA-N. The full InChI is InChI=1S/C19H22Cl2N2O5S/c20-12-7-13(21)9-14(8-12)29(27,28)23-5-1-2-15(23)18(24)22-17-11-4-3-10(6-11)16(17)19(25)26/h7-11,15-17H,1-6H2,(H,22,24)(H,25,26)/t10?,11?,15-,16?,17?/m0/s1.
What are the key properties of 3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 461.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 54574834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).