(1S,2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

C21H18ClNO4S2 — CID 46882679

IUPAC(1S,2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESC[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C21H18ClNO4S2/c1-13-19(15-5-3-2-4-6-15)21(13,20(24)25)23-29(26,27)18-12-11-17(28-18)14-7-9-16(22)10-8-14/h2-13,19,23H,1H3,(H,24,25)/t13-,19-,21+/m1/s1
InChIKeyAHXGZLJBINZPQZ-DYHNYNMBSA-N
MW447.97 g/mol
LogP4.60
Rot. Bonds6

About (1S,2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

(1S,2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 46882679) has the molecular formula C21H18ClNO4S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is (1S,2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID46882679
Molecular FormulaC21H18ClNO4S2
Molecular Weight447.97 g/mol
Exact Mass447.04
IUPAC Name(1S,2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESC[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C21H18ClNO4S2/c1-13-19(15-5-3-2-4-6-15)21(13,20(24)25)23-29(26,27)18-12-11-17(28-18)14-7-9-16(22)10-8-14/h2-13,19,23H,1H3,(H,24,25)/t13-,19-,21+/m1/s1
InChIKeyAHXGZLJBINZPQZ-DYHNYNMBSA-N
XLogP4.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-1-(4'-chlorobiphenyl-4-sulfonylamino)-2-phenylcyclopropanecarboxylic acid
CID 11201179
(1R,2S)-1-(4''-chlorobiphenyl-4-ylsulfonamido)-2-phenylcyclopropanecarboxylic acid
CID 46882594
(1S,2R)-1-(5-(4-chlorophenyl)thiophene-2-sulfonamido)-2-phenylcyclopropanecarboxylic acid
CID 46882632
(1S,2R)-1-(5-(3-chlorophenyl)thiophene-2-sulfonamido)-2-phenylcyclopropanecarboxylic acid
CID 46882633
(1S,2R)-1-(5-(4-chlorophenyl)thiophene-2-sulfonamido)-2-methyl-2-phenylcyclopropanecarboxylic acid
CID 46882678
trans-Rac-1-(5-(4-chlorophenyl)thiophene-2-sulfonamido)-2-methyl-3-phenylcyclopropanecarboxylic acid
CID 46882680
trans-(1S,2R)-1-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 46882634
2-Phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 11488162
1-[[5-(4-Fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 11774399
cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59692264
trans-(1S,2R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692267
(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59692371

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 46882679) is (1S,2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O.
What is the InChIKey of (1S,2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is AHXGZLJBINZPQZ-DYHNYNMBSA-N. The full InChI is InChI=1S/C21H18ClNO4S2/c1-13-19(15-5-3-2-4-6-15)21(13,20(24)25)23-29(26,27)18-12-11-17(28-18)14-7-9-16(22)10-8-14/h2-13,19,23H,1H3,(H,24,25)/t13-,19-,21+/m1/s1.
What are the key properties of (1S,2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 447.97 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 46882679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).