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

C21H18ClN3O5S2 — CID 59692882

IUPAC2-[3-(carbamoylamino)phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESNC(=O)Nc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C21H18ClN3O5S2/c22-14-6-4-12(5-7-14)17-8-9-18(31-17)32(29,30)25-21(19(26)27)11-16(21)13-2-1-3-15(10-13)24-20(23)28/h1-10,16,25H,11H2,(H,26,27)(H3,23,24,28)
InChIKeyGVKOGBDERBNUNI-UHFFFAOYSA-N
MW491.98 g/mol
LogP3.85
Rot. Bonds7

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

2-[3-(carbamoylamino)phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 59692882) has the molecular formula C21H18ClN3O5S2 and a molecular weight of 491.98 g/mol. Its IUPAC name is 2-[3-(carbamoylamino)phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(carbamoylamino)phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID59692882
Molecular FormulaC21H18ClN3O5S2
Molecular Weight491.98 g/mol
Exact Mass491.04
IUPAC Name2-[3-(carbamoylamino)phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESNC(=O)Nc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C21H18ClN3O5S2/c22-14-6-4-12(5-7-14)17-8-9-18(31-17)32(29,30)25-21(19(26)27)11-16(21)13-2-1-3-15(10-13)24-20(23)28/h1-10,16,25H,11H2,(H,26,27)(H3,23,24,28)
InChIKeyGVKOGBDERBNUNI-UHFFFAOYSA-N
XLogP3.85
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(carbamoylamino)phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(carbamoylamino)phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 59692882) is 2-[3-(carbamoylamino)phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(carbamoylamino)phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(carbamoylamino)phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is NC(=O)Nc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1.
What is the InChIKey of 2-[3-(carbamoylamino)phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is GVKOGBDERBNUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5S2/c22-14-6-4-12(5-7-14)17-8-9-18(31-17)32(29,30)25-21(19(26)27)11-16(21)13-2-1-3-15(10-13)24-20(23)28/h1-10,16,25H,11H2,(H,26,27)(H3,23,24,28).
What are the key properties of 2-[3-(carbamoylamino)phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
2-[3-(carbamoylamino)phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 491.98 g/mol, XLogP of 3.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carbamoylamino)phenyl]-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).