2-[2-[2-(tert-butylamino)ethoxy]phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C26H29ClN2O5S2 — CID 11203640

IUPAC2-[2-[2-(tert-butylamino)ethoxy]phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)NCCOc1ccccc1C1CC1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C26H29ClN2O5S2/c1-25(2,3)28-14-15-34-21-7-5-4-6-19(21)20-16-26(20,24(30)31)29-36(32,33)23-13-12-22(35-23)17-8-10-18(27)11-9-17/h4-13,20,28-29H,14-16H2,1-3H3,(H,30,31)
InChIKeyGNZISUPAESLZRK-UHFFFAOYSA-N
MW549.11 g/mol
LogP5.12
Rot. Bonds10

About 2-[2-[2-(tert-butylamino)ethoxy]phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

2-[2-[2-(tert-butylamino)ethoxy]phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 11203640) has the molecular formula C26H29ClN2O5S2 and a molecular weight of 549.11 g/mol. Its IUPAC name is 2-[2-[2-(tert-butylamino)ethoxy]phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(tert-butylamino)ethoxy]phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID11203640
Molecular FormulaC26H29ClN2O5S2
Molecular Weight549.11 g/mol
Exact Mass548.12
IUPAC Name2-[2-[2-(tert-butylamino)ethoxy]phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)NCCOc1ccccc1C1CC1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C26H29ClN2O5S2/c1-25(2,3)28-14-15-34-21-7-5-4-6-19(21)20-16-26(20,24(30)31)29-36(32,33)23-13-12-22(35-23)17-8-10-18(27)11-9-17/h4-13,20,28-29H,14-16H2,1-3H3,(H,30,31)
InChIKeyGNZISUPAESLZRK-UHFFFAOYSA-N
XLogP5.12
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.11
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(tert-butylamino)ethoxy]phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-[2-(tert-butylamino)ethoxy]phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 11203640) is 2-[2-[2-(tert-butylamino)ethoxy]phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(tert-butylamino)ethoxy]phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-[2-(tert-butylamino)ethoxy]phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is CC(C)(C)NCCOc1ccccc1C1CC1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O.
What is the InChIKey of 2-[2-[2-(tert-butylamino)ethoxy]phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is GNZISUPAESLZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O5S2/c1-25(2,3)28-14-15-34-21-7-5-4-6-19(21)20-16-26(20,24(30)31)29-36(32,33)23-13-12-22(35-23)17-8-10-18(27)11-9-17/h4-13,20,28-29H,14-16H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-[2-(tert-butylamino)ethoxy]phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
2-[2-[2-(tert-butylamino)ethoxy]phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 549.11 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(tert-butylamino)ethoxy]phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11203640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).