7-chloro-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-2,3,4,5-tetrahydro-1-benzazepine

C18H22ClN3O3S — CID 131962818

IUPAC7-chloro-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
SMILESO=S(=O)(c1cnn(C2CCOCC2)c1)N1CCCCc2cc(Cl)ccc21
InChIInChI=1S/C18H22ClN3O3S/c19-15-4-5-18-14(11-15)3-1-2-8-22(18)26(23,24)17-12-20-21(13-17)16-6-9-25-10-7-16/h4-5,11-13,16H,1-3,6-10H2
InChIKeyWKLRGRIPVJJQRC-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.42
Rot. Bonds3

About 7-chloro-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-2,3,4,5-tetrahydro-1-benzazepine

7-chloro-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 131962818) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 7-chloro-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name7-chloro-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID131962818
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name7-chloro-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
SMILESO=S(=O)(c1cnn(C2CCOCC2)c1)N1CCCCc2cc(Cl)ccc21
InChIInChI=1S/C18H22ClN3O3S/c19-15-4-5-18-14(11-15)3-1-2-8-22(18)26(23,24)17-12-20-21(13-17)16-6-9-25-10-7-16/h4-5,11-13,16H,1-3,6-10H2
InChIKeyWKLRGRIPVJJQRC-UHFFFAOYSA-N
XLogP3.42
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 7-chloro-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-2,3,4,5-tetrahydro-1-benzazepine (CID 131962818) is 7-chloro-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 7-chloro-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 7-chloro-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-2,3,4,5-tetrahydro-1-benzazepine is O=S(=O)(c1cnn(C2CCOCC2)c1)N1CCCCc2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is WKLRGRIPVJJQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c19-15-4-5-18-14(11-15)3-1-2-8-22(18)26(23,24)17-12-20-21(13-17)16-6-9-25-10-7-16/h4-5,11-13,16H,1-3,6-10H2.
What are the key properties of 7-chloro-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-2,3,4,5-tetrahydro-1-benzazepine?
7-chloro-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 395.91 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 131962818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).