cis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

C24H21Cl2NO5S — CID 59692480

IUPACcis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1)C(=O)O
InChIInChI=1S/C24H21Cl2NO5S/c1-15-22(16-5-3-2-4-6-16)24(15,23(28)29)27-33(30,31)20-11-9-19(10-12-20)32-14-17-7-8-18(25)13-21(17)26/h2-13,15,22,27H,14H2,1H3,(H,28,29)/t15?,22-,24-/m0/s1
InChIKeyOPOUFRUXNLVWTM-CFYDVJBGSA-N
MW506.41 g/mol
LogP5.11
Rot. Bonds8

About cis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

cis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692480) has the molecular formula C24H21Cl2NO5S and a molecular weight of 506.41 g/mol. Its IUPAC name is cis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID59692480
Molecular FormulaC24H21Cl2NO5S
Molecular Weight506.41 g/mol
Exact Mass505.05
IUPAC Namecis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1)C(=O)O
InChIInChI=1S/C24H21Cl2NO5S/c1-15-22(16-5-3-2-4-6-16)24(15,23(28)29)27-33(30,31)20-11-9-19(10-12-20)32-14-17-7-8-18(25)13-21(17)26/h2-13,15,22,27H,14H2,1H3,(H,28,29)/t15?,22-,24-/m0/s1
InChIKeyOPOUFRUXNLVWTM-CFYDVJBGSA-N
XLogP5.11
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 59692480) is cis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is CC1[C@@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1)C(=O)O.
What is the InChIKey of cis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is OPOUFRUXNLVWTM-CFYDVJBGSA-N. The full InChI is InChI=1S/C24H21Cl2NO5S/c1-15-22(16-5-3-2-4-6-16)24(15,23(28)29)27-33(30,31)20-11-9-19(10-12-20)32-14-17-7-8-18(25)13-21(17)26/h2-13,15,22,27H,14H2,1H3,(H,28,29)/t15?,22-,24-/m0/s1.
What are the key properties of cis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
cis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 506.41 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).