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

C22H23ClN4O3S — CID 16734546

IUPAC3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1ccc2c(c1)CCCNC2
InChIInChI=1S/C22H23ClN4O3S/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/t20-/m0/s1
InChIKeyLNODVASRADEVAJ-FQEVSTJZSA-N
MW458.97 g/mol
LogP2.94
Rot. Bonds4

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

3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide (PubChem CID 16734546) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 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.

Molecular Properties

Compound Name3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide
PubChem CID16734546
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1ccc2c(c1)CCCNC2
InChIInChI=1S/C22H23ClN4O3S/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/t20-/m0/s1
InChIKeyLNODVASRADEVAJ-FQEVSTJZSA-N
XLogP2.94
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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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?
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 (CID 16734546) 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.
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?
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 is 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?
The InChIKey is LNODVASRADEVAJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/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/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?
3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide has a molecular weight of 458.97 g/mol, XLogP of 2.94, 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 is sourced from PubChem (CID 16734546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).