(5Z)-8,9-dichloro-3-(4-methylphenyl)sulfonyl-2,4-dihydro-3-benzazocin-1-one

C18H15Cl2NO3S — CID 46184021

IUPAC(5Z)-8,9-dichloro-3-(4-methylphenyl)sulfonyl-2,4-dihydro-3-benzazocin-1-one
SMILESCc1ccc(S(=O)(=O)N2C/C=C\c3cc(Cl)c(Cl)cc3C(=O)C2)cc1
InChIInChI=1S/C18H15Cl2NO3S/c1-12-4-6-14(7-5-12)25(23,24)21-8-2-3-13-9-16(19)17(20)10-15(13)18(22)11-21/h2-7,9-10H,8,11H2,1H3/b3-2-
InChIKeyPTENQOUBKBGXRN-IHWYPQMZSA-N
MW396.30 g/mol
LogP4.20
Rot. Bonds2

About (5Z)-8,9-dichloro-3-(4-methylphenyl)sulfonyl-2,4-dihydro-3-benzazocin-1-one

(5Z)-8,9-dichloro-3-(4-methylphenyl)sulfonyl-2,4-dihydro-3-benzazocin-1-one (PubChem CID 46184021) has the molecular formula C18H15Cl2NO3S and a molecular weight of 396.30 g/mol. Its IUPAC name is (5Z)-8,9-dichloro-3-(4-methylphenyl)sulfonyl-2,4-dihydro-3-benzazocin-1-one.

Molecular Properties

Compound Name(5Z)-8,9-dichloro-3-(4-methylphenyl)sulfonyl-2,4-dihydro-3-benzazocin-1-one
PubChem CID46184021
Molecular FormulaC18H15Cl2NO3S
Molecular Weight396.30 g/mol
Exact Mass395.01
IUPAC Name(5Z)-8,9-dichloro-3-(4-methylphenyl)sulfonyl-2,4-dihydro-3-benzazocin-1-one
SMILESCc1ccc(S(=O)(=O)N2C/C=C\c3cc(Cl)c(Cl)cc3C(=O)C2)cc1
InChIInChI=1S/C18H15Cl2NO3S/c1-12-4-6-14(7-5-12)25(23,24)21-8-2-3-13-9-16(19)17(20)10-15(13)18(22)11-21/h2-7,9-10H,8,11H2,1H3/b3-2-
InChIKeyPTENQOUBKBGXRN-IHWYPQMZSA-N
XLogP4.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5Z)-8,9-dichloro-3-(4-methylphenyl)sulfonyl-2,4-dihydro-3-benzazocin-1-one?
The IUPAC name of (5Z)-8,9-dichloro-3-(4-methylphenyl)sulfonyl-2,4-dihydro-3-benzazocin-1-one (CID 46184021) is (5Z)-8,9-dichloro-3-(4-methylphenyl)sulfonyl-2,4-dihydro-3-benzazocin-1-one.
What is the SMILES notation for (5Z)-8,9-dichloro-3-(4-methylphenyl)sulfonyl-2,4-dihydro-3-benzazocin-1-one?
The canonical SMILES for (5Z)-8,9-dichloro-3-(4-methylphenyl)sulfonyl-2,4-dihydro-3-benzazocin-1-one is Cc1ccc(S(=O)(=O)N2C/C=C\c3cc(Cl)c(Cl)cc3C(=O)C2)cc1.
What is the InChIKey of (5Z)-8,9-dichloro-3-(4-methylphenyl)sulfonyl-2,4-dihydro-3-benzazocin-1-one?
The InChIKey is PTENQOUBKBGXRN-IHWYPQMZSA-N. The full InChI is InChI=1S/C18H15Cl2NO3S/c1-12-4-6-14(7-5-12)25(23,24)21-8-2-3-13-9-16(19)17(20)10-15(13)18(22)11-21/h2-7,9-10H,8,11H2,1H3/b3-2-.
What are the key properties of (5Z)-8,9-dichloro-3-(4-methylphenyl)sulfonyl-2,4-dihydro-3-benzazocin-1-one?
(5Z)-8,9-dichloro-3-(4-methylphenyl)sulfonyl-2,4-dihydro-3-benzazocin-1-one has a molecular weight of 396.30 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-8,9-dichloro-3-(4-methylphenyl)sulfonyl-2,4-dihydro-3-benzazocin-1-one is sourced from PubChem (CID 46184021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).