trans-(1S,2R)-1-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid

C22H22N2O6S3 — CID 59692432

IUPACtrans-(1S,2R)-1-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@@]1(C[C@]1(C(=O)O)NS(=O)(=O)C2=CC=C(S2)C3=CC(=CC=C3)NS(=O)(=O)C)C4=CC=CC=C4
InChIInChI=1S/C22H22N2O6S3/c1-21(16-8-4-3-5-9-16)14-22(21,20(25)26)24-33(29,30)19-12-11-18(31-19)15-7-6-10-17(13-15)23-32(2,27)28/h3-13,23-24H,14H2,1-2H3,(H,25,26)/t21-,22-/m1/s1
InChIKeyBNLVSKOTBIAJKJ-FGZHOGPDSA-N
MW506.60 g/mol
LogP3.40
Rot. Bonds8

About trans-(1S,2R)-1-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid

trans-(1S,2R)-1-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692432) has the molecular formula C22H22N2O6S3 and a molecular weight of 506.60 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692432
Molecular FormulaC22H22N2O6S3
Molecular Weight506.60 g/mol
Exact Mass506.06
IUPAC Nametrans-(1S,2R)-1-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@@]1(C[C@]1(C(=O)O)NS(=O)(=O)C2=CC=C(S2)C3=CC(=CC=C3)NS(=O)(=O)C)C4=CC=CC=C4
InChIInChI=1S/C22H22N2O6S3/c1-21(16-8-4-3-5-9-16)14-22(21,20(25)26)24-33(29,30)19-12-11-18(31-19)15-7-6-10-17(13-15)23-32(2,27)28/h3-13,23-24H,14H2,1-2H3,(H,25,26)/t21-,22-/m1/s1
InChIKeyBNLVSKOTBIAJKJ-FGZHOGPDSA-N
XLogP3.40
TPSA175.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity954

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (CID 59692432) is trans-(1S,2R)-1-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is C[C@@]1(C[C@]1(C(=O)O)NS(=O)(=O)C2=CC=C(S2)C3=CC(=CC=C3)NS(=O)(=O)C)C4=CC=CC=C4.
What is the InChIKey of trans-(1S,2R)-1-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is BNLVSKOTBIAJKJ-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H22N2O6S3/c1-21(16-8-4-3-5-9-16)14-22(21,20(25)26)24-33(29,30)19-12-11-18(31-19)15-7-6-10-17(13-15)23-32(2,27)28/h3-13,23-24H,14H2,1-2H3,(H,25,26)/t21-,22-/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 506.60 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).