cis-tert-butyl (1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate

C25H26ClNO5S2 — CID 67525167

IUPACcis-tert-butyl (1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@@]1(CO)c1ccccc1
InChIInChI=1S/C25H26ClNO5S2/c1-23(2,3)32-22(29)25(15-24(25,16-28)18-7-5-4-6-8-18)27-34(30,31)21-14-13-20(33-21)17-9-11-19(26)12-10-17/h4-14,27-28H,15-16H2,1-3H3/t24-,25+/m1/s1
InChIKeyGHWPYLYKDKRHLY-RPBOFIJWSA-N
MW520.07 g/mol
LogP4.76
Rot. Bonds7

About cis-tert-butyl (1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate

cis-tert-butyl (1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate (PubChem CID 67525167) has the molecular formula C25H26ClNO5S2 and a molecular weight of 520.07 g/mol. Its IUPAC name is cis-tert-butyl (1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate
PubChem CID67525167
Molecular FormulaC25H26ClNO5S2
Molecular Weight520.07 g/mol
Exact Mass519.09
IUPAC Namecis-tert-butyl (1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@@]1(CO)c1ccccc1
InChIInChI=1S/C25H26ClNO5S2/c1-23(2,3)32-22(29)25(15-24(25,16-28)18-7-5-4-6-8-18)27-34(30,31)21-14-13-20(33-21)17-9-11-19(26)12-10-17/h4-14,27-28H,15-16H2,1-3H3/t24-,25+/m1/s1
InChIKeyGHWPYLYKDKRHLY-RPBOFIJWSA-N
XLogP4.76
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.07
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-tert-butyl (1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfanylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate
CID 89232069
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid
CID 59692722
(2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methoxymethyl)-2-phenylcyclopropane-1-carboxylic acid
CID 69460969
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethyl)-2-phenylcyclopropane-1-carboxylic acid
CID 59692852
cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(2-hydroxyethoxymethyl)-2-phenylcyclopropane-1-carboxylic acid
CID 67526048
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(propan-2-ylsulfonylmethyl)cyclopropane-1-carboxylic acid
CID 59692344
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(methylsulfinylmethyl)-2-phenylcyclopropane-1-carboxylic acid
CID 70333745
cis-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxylic acid
CID 67524752
tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate;tert-butyl 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-(2-trimethylsilylethyl)amino]-2-(oxan-2-yloxymethyl)-2-phenylcyclopropane-1-carboxylate
CID 158523782
trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 46882678
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 59692500
(2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid
CID 69460349

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate (CID 67525167) is cis-tert-butyl (1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@@]1(CO)c1ccccc1.
What is the InChIKey of cis-tert-butyl (1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate?
The InChIKey is GHWPYLYKDKRHLY-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H26ClNO5S2/c1-23(2,3)32-22(29)25(15-24(25,16-28)18-7-5-4-6-8-18)27-34(30,31)21-14-13-20(33-21)17-9-11-19(26)12-10-17/h4-14,27-28H,15-16H2,1-3H3/t24-,25+/m1/s1.
What are the key properties of cis-tert-butyl (1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate?
cis-tert-butyl (1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate has a molecular weight of 520.07 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 67525167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).