cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid

C22H21ClN2O4S2 — CID 59692732

IUPACcis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESCN(C)c1cccc([C@@H]2C[C@@]2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C22H21ClN2O4S2/c1-25(2)17-5-3-4-15(12-17)18-13-22(18,21(26)27)24-31(28,29)20-11-10-19(30-20)14-6-8-16(23)9-7-14/h3-12,18,24H,13H2,1-2H3,(H,26,27)/t18-,22-/m0/s1
InChIKeyAZIQRSOMJIUFSY-AVRDEDQJSA-N
MW477.01 g/mol
LogP4.42
Rot. Bonds7

About cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid

cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 59692732) has the molecular formula C22H21ClN2O4S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID59692732
Molecular FormulaC22H21ClN2O4S2
Molecular Weight477.01 g/mol
Exact Mass476.06
IUPAC Namecis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESCN(C)c1cccc([C@@H]2C[C@@]2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C22H21ClN2O4S2/c1-25(2)17-5-3-4-15(12-17)18-13-22(18,21(26)27)24-31(28,29)20-11-10-19(30-20)14-6-8-16(23)9-7-14/h3-12,18,24H,13H2,1-2H3,(H,26,27)/t18-,22-/m0/s1
InChIKeyAZIQRSOMJIUFSY-AVRDEDQJSA-N
XLogP4.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid (CID 59692732) is cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid is CN(C)c1cccc([C@@H]2C[C@@]2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1.
What is the InChIKey of cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is AZIQRSOMJIUFSY-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H21ClN2O4S2/c1-25(2)17-5-3-4-15(12-17)18-13-22(18,21(26)27)24-31(28,29)20-11-10-19(30-20)14-6-8-16(23)9-7-14/h3-12,18,24H,13H2,1-2H3,(H,26,27)/t18-,22-/m0/s1.
What are the key properties of cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid?
cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 477.01 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(dimethylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).