cis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C21H18ClNO4S2 — CID 59692322

IUPACcis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)N[C@@]2(C(=O)O)C[C@H]2c2ccccc2)sc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO4S2/c1-13-11-18(28-19(13)15-7-9-16(22)10-8-15)29(26,27)23-21(20(24)25)12-17(21)14-5-3-2-4-6-14/h2-11,17,23H,12H2,1H3,(H,24,25)/t17-,21-/m0/s1
InChIKeyOAPPGBSZFCFVRZ-UWJYYQICSA-N
MW447.97 g/mol
LogP4.67
Rot. Bonds6

About cis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

cis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692322) has the molecular formula C21H18ClNO4S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is cis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692322
Molecular FormulaC21H18ClNO4S2
Molecular Weight447.97 g/mol
Exact Mass447.04
IUPAC Namecis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)N[C@@]2(C(=O)O)C[C@H]2c2ccccc2)sc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO4S2/c1-13-11-18(28-19(13)15-7-9-16(22)10-8-15)29(26,27)23-21(20(24)25)12-17(21)14-5-3-2-4-6-14/h2-11,17,23H,12H2,1H3,(H,24,25)/t17-,21-/m0/s1
InChIKeyOAPPGBSZFCFVRZ-UWJYYQICSA-N
XLogP4.67
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 ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 59692322) is cis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is Cc1cc(S(=O)(=O)N[C@@]2(C(=O)O)C[C@H]2c2ccccc2)sc1-c1ccc(Cl)cc1.
What is the InChIKey of cis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is OAPPGBSZFCFVRZ-UWJYYQICSA-N. The full InChI is InChI=1S/C21H18ClNO4S2/c1-13-11-18(28-19(13)15-7-9-16(22)10-8-15)29(26,27)23-21(20(24)25)12-17(21)14-5-3-2-4-6-14/h2-11,17,23H,12H2,1H3,(H,24,25)/t17-,21-/m0/s1.
What are the key properties of cis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
cis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 447.97 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).