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

C27H24ClN3O4S2 — CID 11307426

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[methyl(pyridin-3-ylmethyl)amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1cccnc1)c1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C27H24ClN3O4S2/c1-31(17-18-4-3-13-29-16-18)22-6-2-5-20(14-22)23-15-27(23,26(32)33)30-37(34,35)25-12-11-24(36-25)19-7-9-21(28)10-8-19/h2-14,16,23,30H,15,17H2,1H3,(H,32,33)
InChIKeyNDPDWEGURUTFPH-UHFFFAOYSA-N
MW554.09 g/mol
LogP5.39
Rot. Bonds9

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

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[methyl(pyridin-3-ylmethyl)amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 11307426) has the molecular formula C27H24ClN3O4S2 and a molecular weight of 554.09 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[methyl(pyridin-3-ylmethyl)amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[methyl(pyridin-3-ylmethyl)amino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID11307426
Molecular FormulaC27H24ClN3O4S2
Molecular Weight554.09 g/mol
Exact Mass553.09
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[methyl(pyridin-3-ylmethyl)amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1cccnc1)c1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C27H24ClN3O4S2/c1-31(17-18-4-3-13-29-16-18)22-6-2-5-20(14-22)23-15-27(23,26(32)33)30-37(34,35)25-12-11-24(36-25)19-7-9-21(28)10-8-19/h2-14,16,23,30H,15,17H2,1H3,(H,32,33)
InChIKeyNDPDWEGURUTFPH-UHFFFAOYSA-N
XLogP5.39
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[methyl(pyridin-3-ylmethyl)amino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[methyl(pyridin-3-ylmethyl)amino]phenyl]cyclopropane-1-carboxylic acid (CID 11307426) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[methyl(pyridin-3-ylmethyl)amino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[methyl(pyridin-3-ylmethyl)amino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[methyl(pyridin-3-ylmethyl)amino]phenyl]cyclopropane-1-carboxylic acid is CN(Cc1cccnc1)c1cccc(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-[methyl(pyridin-3-ylmethyl)amino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is NDPDWEGURUTFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4S2/c1-31(17-18-4-3-13-29-16-18)22-6-2-5-20(14-22)23-15-27(23,26(32)33)30-37(34,35)25-12-11-24(36-25)19-7-9-21(28)10-8-19/h2-14,16,23,30H,15,17H2,1H3,(H,32,33).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[methyl(pyridin-3-ylmethyl)amino]phenyl]cyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[methyl(pyridin-3-ylmethyl)amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 554.09 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[methyl(pyridin-3-ylmethyl)amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11307426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).