cis-(1S,2S)-1-[[5-[5-(difluoromethyl)thiophen-2-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C19H15F2NO4S3 — CID 59692803

IUPACcis-(1S,2S)-1-[[5-[5-(difluoromethyl)thiophen-2-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(C(F)F)s3)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H15F2NO4S3/c20-17(21)15-7-6-13(27-15)14-8-9-16(28-14)29(25,26)22-19(18(23)24)10-12(19)11-4-2-1-3-5-11/h1-9,12,17,22H,10H2,(H,23,24)/t12-,19-/m0/s1
InChIKeyFAWOEBXEQYEMSO-BUXKBTBVSA-N
MW455.53 g/mol
LogP4.70
Rot. Bonds7

About cis-(1S,2S)-1-[[5-[5-(difluoromethyl)thiophen-2-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

cis-(1S,2S)-1-[[5-[5-(difluoromethyl)thiophen-2-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692803) has the molecular formula C19H15F2NO4S3 and a molecular weight of 455.53 g/mol. Its IUPAC name is cis-(1S,2S)-1-[[5-[5-(difluoromethyl)thiophen-2-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-1-[[5-[5-(difluoromethyl)thiophen-2-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692803
Molecular FormulaC19H15F2NO4S3
Molecular Weight455.53 g/mol
Exact Mass455.01
IUPAC Namecis-(1S,2S)-1-[[5-[5-(difluoromethyl)thiophen-2-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(C(F)F)s3)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H15F2NO4S3/c20-17(21)15-7-6-13(27-15)14-8-9-16(28-14)29(25,26)22-19(18(23)24)10-12(19)11-4-2-1-3-5-11/h1-9,12,17,22H,10H2,(H,23,24)/t12-,19-/m0/s1
InChIKeyFAWOEBXEQYEMSO-BUXKBTBVSA-N
XLogP4.70
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.70
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-[5-(difluoromethyl)thiophen-2-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-1-[[5-[5-(difluoromethyl)thiophen-2-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 59692803) is cis-(1S,2S)-1-[[5-[5-(difluoromethyl)thiophen-2-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-1-[[5-[5-(difluoromethyl)thiophen-2-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-1-[[5-[5-(difluoromethyl)thiophen-2-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(C(F)F)s3)s2)C[C@H]1c1ccccc1.
What is the InChIKey of cis-(1S,2S)-1-[[5-[5-(difluoromethyl)thiophen-2-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is FAWOEBXEQYEMSO-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H15F2NO4S3/c20-17(21)15-7-6-13(27-15)14-8-9-16(28-14)29(25,26)22-19(18(23)24)10-12(19)11-4-2-1-3-5-11/h1-9,12,17,22H,10H2,(H,23,24)/t12-,19-/m0/s1.
What are the key properties of cis-(1S,2S)-1-[[5-[5-(difluoromethyl)thiophen-2-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
cis-(1S,2S)-1-[[5-[5-(difluoromethyl)thiophen-2-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 455.53 g/mol, XLogP of 4.70, 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-[5-(difluoromethyl)thiophen-2-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).