3-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]acetyl]amino]benzoic acid

C30H32ClN3O5S — CID 90978863

IUPAC3-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]acetyl]amino]benzoic acid
SMILESO=C(CC1CCc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2CC1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C30H32ClN3O5S/c31-25-4-2-6-27(20-25)33-13-15-34(16-14-33)40(38,39)28-12-11-22-9-7-21(8-10-23(22)19-28)17-29(35)32-26-5-1-3-24(18-26)30(36)37/h1-6,11-12,18-21H,7-10,13-17H2,(H,32,35)(H,36,37)
InChIKeyQECUXLUJHRSFMA-UHFFFAOYSA-N
MW582.12 g/mol
LogP5.07
Rot. Bonds7

About 3-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]acetyl]amino]benzoic acid

3-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]acetyl]amino]benzoic acid (PubChem CID 90978863) has the molecular formula C30H32ClN3O5S and a molecular weight of 582.12 g/mol. Its IUPAC name is 3-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]acetyl]amino]benzoic acid
PubChem CID90978863
Molecular FormulaC30H32ClN3O5S
Molecular Weight582.12 g/mol
Exact Mass581.18
IUPAC Name3-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]acetyl]amino]benzoic acid
SMILESO=C(CC1CCc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2CC1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C30H32ClN3O5S/c31-25-4-2-6-27(20-25)33-13-15-34(16-14-33)40(38,39)28-12-11-22-9-7-21(8-10-23(22)19-28)17-29(35)32-26-5-1-3-24(18-26)30(36)37/h1-6,11-12,18-21H,7-10,13-17H2,(H,32,35)(H,36,37)
InChIKeyQECUXLUJHRSFMA-UHFFFAOYSA-N
XLogP5.07
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.12
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]acetyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]acetyl]amino]benzoic acid (CID 90978863) is 3-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]acetyl]amino]benzoic acid is O=C(CC1CCc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2CC1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]acetyl]amino]benzoic acid?
The InChIKey is QECUXLUJHRSFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O5S/c31-25-4-2-6-27(20-25)33-13-15-34(16-14-33)40(38,39)28-12-11-22-9-7-21(8-10-23(22)19-28)17-29(35)32-26-5-1-3-24(18-26)30(36)37/h1-6,11-12,18-21H,7-10,13-17H2,(H,32,35)(H,36,37).
What are the key properties of 3-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]acetyl]amino]benzoic acid?
3-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]acetyl]amino]benzoic acid has a molecular weight of 582.12 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 90978863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).