3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride

C22H24Cl2N4O3S — CID 69244872

About 3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride

3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride (PubChem CID 69244872) has the molecular formula C22H24Cl2N4O3S and a molecular weight of 495.43 g/mol. Its IUPAC name is 3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride.

Molecular Properties

• Compound Name: 3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride
• PubChem CID: 69244872
• Molecular Formula: C22H24Cl2N4O3S
• Molecular Weight: 495.43 g/mol
• Exact Mass: 494.09
• IUPAC Name: 3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride
• SMILES: Cl.O=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1ccc2c(c1)CCCNC2
• InChI: InChI=1S/C22H23ClN4O3S.ClH/c23-19-13-25-21-11-17(5-6-18(19)21)31(29,30)26-20-7-9-27(22(20)28)16-4-3-15-12-24-8-1-2-14(15)10-16;/h3-6,10-11,13,20,24-26H,1-2,7-9,12H2;1H/t20-;/m0./s1
• InChIKey: KKKACLLHYQXBJW-BDQAORGHSA-N
• XLogP: 3.36
• TPSA: 94.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.43
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride?

The IUPAC name of 3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride (CID 69244872) is 3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride.

What is the SMILES notation for 3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride?

The canonical SMILES for 3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride is Cl.O=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1ccc2c(c1)CCCNC2.

What is the InChIKey of 3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride?

The InChIKey is KKKACLLHYQXBJW-BDQAORGHSA-N. The full InChI is InChI=1S/C22H23ClN4O3S.ClH/c23-19-13-25-21-11-17(5-6-18(19)21)31(29,30)26-20-7-9-27(22(20)28)16-4-3-15-12-24-8-1-2-14(15)10-16;/h3-6,10-11,13,20,24-26H,1-2,7-9,12H2;1H/t20-;/m0./s1.

What are the key properties of 3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride?

3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride has a molecular weight of 495.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride is sourced from PubChem (CID 69244872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).