cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-methylamino]-2-phenylcyclopropane-1-carboxylic acid

C21H18ClNO4S2 — CID 59817577

IUPACcis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-methylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCN([C@]1(C(=O)O)C[C@@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H18ClNO4S2/c1-23(21(20(24)25)13-17(21)14-5-3-2-4-6-14)29(26,27)19-12-11-18(28-19)15-7-9-16(22)10-8-15/h2-12,17H,13H2,1H3,(H,24,25)/t17-,21-/m1/s1
InChIKeyZRDGJVKLQQYPHU-DYESRHJHSA-N
MW447.97 g/mol
LogP4.70
Rot. Bonds6

About cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-methylamino]-2-phenylcyclopropane-1-carboxylic acid

cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-methylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59817577) has the molecular formula C21H18ClNO4S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-methylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-methylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59817577
Molecular FormulaC21H18ClNO4S2
Molecular Weight447.97 g/mol
Exact Mass447.04
IUPAC Namecis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-methylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCN([C@]1(C(=O)O)C[C@@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H18ClNO4S2/c1-23(21(20(24)25)13-17(21)14-5-3-2-4-6-14)29(26,27)19-12-11-18(28-19)15-7-9-16(22)10-8-15/h2-12,17H,13H2,1H3,(H,24,25)/t17-,21-/m1/s1
InChIKeyZRDGJVKLQQYPHU-DYESRHJHSA-N
XLogP4.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-methylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-methylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 59817577) is cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-methylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-methylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-methylamino]-2-phenylcyclopropane-1-carboxylic acid is CN([C@]1(C(=O)O)C[C@@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-methylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is ZRDGJVKLQQYPHU-DYESRHJHSA-N. The full InChI is InChI=1S/C21H18ClNO4S2/c1-23(21(20(24)25)13-17(21)14-5-3-2-4-6-14)29(26,27)19-12-11-18(28-19)15-7-9-16(22)10-8-15/h2-12,17H,13H2,1H3,(H,24,25)/t17-,21-/m1/s1.
What are the key properties of cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-methylamino]-2-phenylcyclopropane-1-carboxylic acid?
cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-methylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 447.97 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-methylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59817577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).