1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid

C17H17NO4S — CID 102569182

IUPAC1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C2C(c3ccccc3)C2(N)C(=O)O)cc1
InChIInChI=1S/C17H17NO4S/c1-11-7-9-13(10-8-11)23(21,22)15-14(17(15,18)16(19)20)12-5-3-2-4-6-12/h2-10,14-15H,18H2,1H3,(H,19,20)
InChIKeyHSHPLOPCHMUZAE-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.72
Rot. Bonds4

About 1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid

1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 102569182) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID102569182
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C2C(c3ccccc3)C2(N)C(=O)O)cc1
InChIInChI=1S/C17H17NO4S/c1-11-7-9-13(10-8-11)23(21,22)15-14(17(15,18)16(19)20)12-5-3-2-4-6-12/h2-10,14-15H,18H2,1H3,(H,19,20)
InChIKeyHSHPLOPCHMUZAE-UHFFFAOYSA-N
XLogP1.72
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124745129
1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carboxylic acid
CID 102569672
(1S,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carboxylic acid
CID 124858307
1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569080
1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 102570565
(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124747172
(1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 124744619
(1S,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 124746803
(1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746733
ethyl (1R,2S,3R)-1-amino-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124857715
ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 102569168
ethyl (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 124746961

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid (CID 102569182) is 1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid is Cc1ccc(S(=O)(=O)C2C(c3ccccc3)C2(N)C(=O)O)cc1.
What is the InChIKey of 1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is HSHPLOPCHMUZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-11-7-9-13(10-8-11)23(21,22)15-14(17(15,18)16(19)20)12-5-3-2-4-6-12/h2-10,14-15H,18H2,1H3,(H,19,20).
What are the key properties of 1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid?
1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 102569182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).