(1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid

C16H15NO4S — CID 124745129

IUPAC(1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid
SMILESN[C@@]1(C(=O)O)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C16H15NO4S/c17-16(15(18)19)13(11-7-3-1-4-8-11)14(16)22(20,21)12-9-5-2-6-10-12/h1-10,13-14H,17H2,(H,18,19)/t13-,14+,16+/m0/s1
InChIKeyDKOHDDYWXPLZEM-SQWLQELKSA-N
MW317.37 g/mol
LogP1.41
Rot. Bonds4

About (1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid

(1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 124745129) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is (1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid
PubChem CID124745129
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name(1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid
SMILESN[C@@]1(C(=O)O)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C16H15NO4S/c17-16(15(18)19)13(11-7-3-1-4-8-11)14(16)22(20,21)12-9-5-2-6-10-12/h1-10,13-14H,17H2,(H,18,19)/t13-,14+,16+/m0/s1
InChIKeyDKOHDDYWXPLZEM-SQWLQELKSA-N
XLogP1.41
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carboxylic acid
CID 102569672
1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569182
(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
(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
ethyl (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 124746961
1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102569567
(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858206
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124857867
(1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124857705
(1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746733

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid (CID 124745129) is (1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid is N[C@@]1(C(=O)O)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is DKOHDDYWXPLZEM-SQWLQELKSA-N. The full InChI is InChI=1S/C16H15NO4S/c17-16(15(18)19)13(11-7-3-1-4-8-11)14(16)22(20,21)12-9-5-2-6-10-12/h1-10,13-14H,17H2,(H,18,19)/t13-,14+,16+/m0/s1.
What are the key properties of (1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124745129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).