4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

C19H18N4O4S — CID 21304608

IUPAC4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1
InChIInChI=1S/C19H18N4O4S/c1-22-7-9-23(10-8-22)28(25,26)12-5-6-15-14(11-12)18-17-13(19(24)21-20-18)3-2-4-16(17)27-15/h2-6,11H,7-10H2,1H3,(H,21,24)
InChIKeyXHPZGZAJNONHBF-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.63
Rot. Bonds2

About 4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (PubChem CID 21304608) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
PubChem CID21304608
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1
InChIInChI=1S/C19H18N4O4S/c1-22-7-9-23(10-8-22)28(25,26)12-5-6-15-14(11-12)18-17-13(19(24)21-20-18)3-2-4-16(17)27-15/h2-6,11H,7-10H2,1H3,(H,21,24)
InChIKeyXHPZGZAJNONHBF-UHFFFAOYSA-N
XLogP1.63
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The IUPAC name of 4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (CID 21304608) is 4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is CN1CCN(S(=O)(=O)c2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The InChIKey is XHPZGZAJNONHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-22-7-9-23(10-8-22)28(25,26)12-5-6-15-14(11-12)18-17-13(19(24)21-20-18)3-2-4-16(17)27-15/h2-6,11H,7-10H2,1H3,(H,21,24).
What are the key properties of 4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one has a molecular weight of 398.44 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is sourced from PubChem (CID 21304608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).