1-(4-chlorophenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine

C18H17ClN2O2S — CID 44579130

IUPAC1-(4-chlorophenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine
SMILESC1CNCCC2=C1C=C3C=CN(C3=C2)S(=O)(=O)C4=CC=C(C=C4)Cl
InChIInChI=1S/C18H17ClN2O2S/c19-16-1-3-17(4-2-16)24(22,23)21-10-7-15-11-13-5-8-20-9-6-14(13)12-18(15)21/h1-4,7,10-12,20H,5-6,8-9H2
InChIKeyLRBGKNVJWHKZLI-UHFFFAOYSA-N
MW360.90 g/mol
LogP3.70
Rot. Bonds2

About 1-(4-chlorophenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine

1-(4-chlorophenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine (PubChem CID 44579130) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine
PubChem CID44579130
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.90 g/mol
Exact Mass360.07
IUPAC Name1-(4-chlorophenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine
SMILESC1CNCCC2=C1C=C3C=CN(C3=C2)S(=O)(=O)C4=CC=C(C=C4)Cl
InChIInChI=1S/C18H17ClN2O2S/c19-16-1-3-17(4-2-16)24(22,23)21-10-7-15-11-13-5-8-20-9-6-14(13)12-18(15)21/h1-4,7,10-12,20H,5-6,8-9H2
InChIKeyLRBGKNVJWHKZLI-UHFFFAOYSA-N
XLogP3.70
TPSA59.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity542

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.90
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine (CID 44579130) is 1-(4-chlorophenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine is C1CNCCC2=C1C=C3C=CN(C3=C2)S(=O)(=O)C4=CC=C(C=C4)Cl.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine?
The InChIKey is LRBGKNVJWHKZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c19-16-1-3-17(4-2-16)24(22,23)21-10-7-15-11-13-5-8-20-9-6-14(13)12-18(15)21/h1-4,7,10-12,20H,5-6,8-9H2.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine?
1-(4-chlorophenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine has a molecular weight of 360.90 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine is sourced from PubChem (CID 44579130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).