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

C23H23ClN2O4S2 — CID 59692377

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(dimethylamino)methyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCN(C)Cc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C23H23ClN2O4S2/c1-26(2)14-15-4-3-5-17(12-15)19-13-23(19,22(27)28)25-32(29,30)21-11-10-20(31-21)16-6-8-18(24)9-7-16/h3-12,19,25H,13-14H2,1-2H3,(H,27,28)
InChIKeyMYUYGJZZJSEOLS-UHFFFAOYSA-N
MW491.03 g/mol
LogP4.42
Rot. Bonds8

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

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(dimethylamino)methyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 59692377) has the molecular formula C23H23ClN2O4S2 and a molecular weight of 491.03 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(dimethylamino)methyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(dimethylamino)methyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID59692377
Molecular FormulaC23H23ClN2O4S2
Molecular Weight491.03 g/mol
Exact Mass490.08
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(dimethylamino)methyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCN(C)Cc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C23H23ClN2O4S2/c1-26(2)14-15-4-3-5-17(12-15)19-13-23(19,22(27)28)25-32(29,30)21-11-10-20(31-21)16-6-8-18(24)9-7-16/h3-12,19,25H,13-14H2,1-2H3,(H,27,28)
InChIKeyMYUYGJZZJSEOLS-UHFFFAOYSA-N
XLogP4.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.03
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(dimethylamino)methyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(dimethylamino)methyl]phenyl]cyclopropane-1-carboxylic acid (CID 59692377) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(dimethylamino)methyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(dimethylamino)methyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(dimethylamino)methyl]phenyl]cyclopropane-1-carboxylic acid is CN(C)Cc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(dimethylamino)methyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is MYUYGJZZJSEOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S2/c1-26(2)14-15-4-3-5-17(12-15)19-13-23(19,22(27)28)25-32(29,30)21-11-10-20(31-21)16-6-8-18(24)9-7-16/h3-12,19,25H,13-14H2,1-2H3,(H,27,28).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(dimethylamino)methyl]phenyl]cyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(dimethylamino)methyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 491.03 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(dimethylamino)methyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).