8-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one

C19H24N4O3S — CID 53182837

IUPAC8-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cc4n(c3)CCCNC4=O)CC2)c1
InChIInChI=1S/C19H24N4O3S/c1-15-4-2-5-16(12-15)21-8-10-23(11-9-21)27(25,26)17-13-18-19(24)20-6-3-7-22(18)14-17/h2,4-5,12-14H,3,6-11H2,1H3,(H,20,24)
InChIKeyJNVDWLWRZPVARB-UHFFFAOYSA-N
MW388.49 g/mol
LogP1.44
Rot. Bonds3

About 8-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one

8-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 53182837) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 8-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name8-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID53182837
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name8-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cc4n(c3)CCCNC4=O)CC2)c1
InChIInChI=1S/C19H24N4O3S/c1-15-4-2-5-16(12-15)21-8-10-23(11-9-21)27(25,26)17-13-18-19(24)20-6-3-7-22(18)14-17/h2,4-5,12-14H,3,6-11H2,1H3,(H,20,24)
InChIKeyJNVDWLWRZPVARB-UHFFFAOYSA-N
XLogP1.44
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of 8-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one (CID 53182837) is 8-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for 8-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for 8-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one is Cc1cccc(N2CCN(S(=O)(=O)c3cc4n(c3)CCCNC4=O)CC2)c1.
What is the InChIKey of 8-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is JNVDWLWRZPVARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-15-4-2-5-16(12-15)21-8-10-23(11-9-21)27(25,26)17-13-18-19(24)20-6-3-7-22(18)14-17/h2,4-5,12-14H,3,6-11H2,1H3,(H,20,24).
What are the key properties of 8-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one?
8-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 388.49 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 53182837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).