1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-4-methyl-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid

C23H21ClN2O4S2 — CID 59692467

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-4-methyl-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid
SMILESCN1CCC2C(c3ccccc31)C2(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C23H21ClN2O4S2/c1-26-13-12-17-21(16-4-2-3-5-18(16)26)23(17,22(27)28)25-32(29,30)20-11-10-19(31-20)14-6-8-15(24)9-7-14/h2-11,17,21,25H,12-13H2,1H3,(H,27,28)
InChIKeyDRUWNAKHNHXTGJ-UHFFFAOYSA-N
MW489.02 g/mol
LogP4.42
Rot. Bonds5

About 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-4-methyl-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-4-methyl-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid (PubChem CID 59692467) has the molecular formula C23H21ClN2O4S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-4-methyl-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-4-methyl-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid
PubChem CID59692467
Molecular FormulaC23H21ClN2O4S2
Molecular Weight489.02 g/mol
Exact Mass488.06
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-4-methyl-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid
SMILESCN1CCC2C(c3ccccc31)C2(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C23H21ClN2O4S2/c1-26-13-12-17-21(16-4-2-3-5-18(16)26)23(17,22(27)28)25-32(29,30)20-11-10-19(31-20)14-6-8-15(24)9-7-14/h2-11,17,21,25H,12-13H2,1H3,(H,27,28)
InChIKeyDRUWNAKHNHXTGJ-UHFFFAOYSA-N
XLogP4.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
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]-4-methyl-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-4-methyl-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid (CID 59692467) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-4-methyl-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-4-methyl-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-4-methyl-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid is CN1CCC2C(c3ccccc31)C2(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O.
What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-4-methyl-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid?
The InChIKey is DRUWNAKHNHXTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4S2/c1-26-13-12-17-21(16-4-2-3-5-18(16)26)23(17,22(27)28)25-32(29,30)20-11-10-19(31-20)14-6-8-15(24)9-7-14/h2-11,17,21,25H,12-13H2,1H3,(H,27,28).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-4-methyl-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-4-methyl-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid has a molecular weight of 489.02 g/mol, XLogP of 4.42, 5 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]-4-methyl-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid is sourced from PubChem (CID 59692467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).