(6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one

C21H31NO3S — CID 122209262

IUPAC(6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one
SMILESCCCC/C1=C/CC(C(C)C)CCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H31NO3S/c1-5-6-7-19-11-10-18(16(2)3)14-15-22(21(19)23)26(24,25)20-12-8-17(4)9-13-20/h8-9,11-13,16,18H,5-7,10,14-15H2,1-4H3/b19-11-
InChIKeyXTFBTQUCMKLUPQ-ODLFYWEKSA-N
MW377.55 g/mol
LogP4.69
Rot. Bonds6

About (6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one

(6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one (PubChem CID 122209262) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is (6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one.

Molecular Properties

Compound Name(6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one
PubChem CID122209262
Molecular FormulaC21H31NO3S
Molecular Weight377.55 g/mol
Exact Mass377.20
IUPAC Name(6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one
SMILESCCCC/C1=C/CC(C(C)C)CCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H31NO3S/c1-5-6-7-19-11-10-18(16(2)3)14-15-22(21(19)23)26(24,25)20-12-8-17(4)9-13-20/h8-9,11-13,16,18H,5-7,10,14-15H2,1-4H3/b19-11-
InChIKeyXTFBTQUCMKLUPQ-ODLFYWEKSA-N
XLogP4.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione
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Frequently Asked Questions

What is the IUPAC name of (6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one?
The IUPAC name of (6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one (CID 122209262) is (6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one.
What is the SMILES notation for (6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one?
The canonical SMILES for (6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one is CCCC/C1=C/CC(C(C)C)CCN(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of (6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one?
The InChIKey is XTFBTQUCMKLUPQ-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-5-6-7-19-11-10-18(16(2)3)14-15-22(21(19)23)26(24,25)20-12-8-17(4)9-13-20/h8-9,11-13,16,18H,5-7,10,14-15H2,1-4H3/b19-11-.
What are the key properties of (6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one?
(6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one has a molecular weight of 377.55 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one is sourced from PubChem (CID 122209262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).