1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2,3,4,8b-tetrahydro-1aH-cyclopropa[d][1]benzazepine-1-carboxylic acid

C22H19ClN2O4S2 — CID 59692278

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2,3,4,8b-tetrahydro-1aH-cyclopropa[d][1]benzazepine-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C2CCNc3ccccc3C21
InChIInChI=1S/C22H19ClN2O4S2/c23-14-7-5-13(6-8-14)18-9-10-19(30-18)31(28,29)25-22(21(26)27)16-11-12-24-17-4-2-1-3-15(17)20(16)22/h1-10,16,20,24-25H,11-12H2,(H,26,27)
InChIKeyUUJYAHFUECVQJV-UHFFFAOYSA-N
MW474.99 g/mol
LogP4.40
Rot. Bonds5

About 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2,3,4,8b-tetrahydro-1aH-cyclopropa[d][1]benzazepine-1-carboxylic acid

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2,3,4,8b-tetrahydro-1aH-cyclopropa[d][1]benzazepine-1-carboxylic acid (PubChem CID 59692278) has the molecular formula C22H19ClN2O4S2 and a molecular weight of 474.99 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2,3,4,8b-tetrahydro-1aH-cyclopropa[d][1]benzazepine-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2,3,4,8b-tetrahydro-1aH-cyclopropa[d][1]benzazepine-1-carboxylic acid
PubChem CID59692278
Molecular FormulaC22H19ClN2O4S2
Molecular Weight474.99 g/mol
Exact Mass474.05
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2,3,4,8b-tetrahydro-1aH-cyclopropa[d][1]benzazepine-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C2CCNc3ccccc3C21
InChIInChI=1S/C22H19ClN2O4S2/c23-14-7-5-13(6-8-14)18-9-10-19(30-18)31(28,29)25-22(21(26)27)16-11-12-24-17-4-2-1-3-15(17)20(16)22/h1-10,16,20,24-25H,11-12H2,(H,26,27)
InChIKeyUUJYAHFUECVQJV-UHFFFAOYSA-N
XLogP4.40
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 54.40
H-Bond Donors ≤ 53
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]-2,3,4,8b-tetrahydro-1aH-cyclopropa[d][1]benzazepine-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2,3,4,8b-tetrahydro-1aH-cyclopropa[d][1]benzazepine-1-carboxylic acid (CID 59692278) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2,3,4,8b-tetrahydro-1aH-cyclopropa[d][1]benzazepine-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2,3,4,8b-tetrahydro-1aH-cyclopropa[d][1]benzazepine-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2,3,4,8b-tetrahydro-1aH-cyclopropa[d][1]benzazepine-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C2CCNc3ccccc3C21.
What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2,3,4,8b-tetrahydro-1aH-cyclopropa[d][1]benzazepine-1-carboxylic acid?
The InChIKey is UUJYAHFUECVQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4S2/c23-14-7-5-13(6-8-14)18-9-10-19(30-18)31(28,29)25-22(21(26)27)16-11-12-24-17-4-2-1-3-15(17)20(16)22/h1-10,16,20,24-25H,11-12H2,(H,26,27).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2,3,4,8b-tetrahydro-1aH-cyclopropa[d][1]benzazepine-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2,3,4,8b-tetrahydro-1aH-cyclopropa[d][1]benzazepine-1-carboxylic acid has a molecular weight of 474.99 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 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]-2,3,4,8b-tetrahydro-1aH-cyclopropa[d][1]benzazepine-1-carboxylic acid is sourced from PubChem (CID 59692278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).