1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-phenylpiperazin-1-yl)ethanone

C26H27ClN4O3S — CID 14868690

IUPAC1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1cc2c(cc1Cl)N(C(=O)CN1CCN(c3ccccc3)CC1)c1ccccc1N(C)S2(=O)=O
InChIInChI=1S/C26H27ClN4O3S/c1-19-16-25-24(17-21(19)27)31(23-11-7-6-10-22(23)28(2)35(25,33)34)26(32)18-29-12-14-30(15-13-29)20-8-4-3-5-9-20/h3-11,16-17H,12-15,18H2,1-2H3
InChIKeyDGKMVDYBHUOOMX-UHFFFAOYSA-N
MW511.05 g/mol
LogP4.27
Rot. Bonds3

About 1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-phenylpiperazin-1-yl)ethanone

1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 14868690) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is 1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-phenylpiperazin-1-yl)ethanone
PubChem CID14868690
Molecular FormulaC26H27ClN4O3S
Molecular Weight511.05 g/mol
Exact Mass510.15
IUPAC Name1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1cc2c(cc1Cl)N(C(=O)CN1CCN(c3ccccc3)CC1)c1ccccc1N(C)S2(=O)=O
InChIInChI=1S/C26H27ClN4O3S/c1-19-16-25-24(17-21(19)27)31(23-11-7-6-10-22(23)28(2)35(25,33)34)26(32)18-29-12-14-30(15-13-29)20-8-4-3-5-9-20/h3-11,16-17H,12-15,18H2,1-2H3
InChIKeyDGKMVDYBHUOOMX-UHFFFAOYSA-N
XLogP4.27
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.05
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-phenylpiperazin-1-yl)ethanone (CID 14868690) is 1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-phenylpiperazin-1-yl)ethanone is Cc1cc2c(cc1Cl)N(C(=O)CN1CCN(c3ccccc3)CC1)c1ccccc1N(C)S2(=O)=O.
What is the InChIKey of 1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is DGKMVDYBHUOOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3S/c1-19-16-25-24(17-21(19)27)31(23-11-7-6-10-22(23)28(2)35(25,33)34)26(32)18-29-12-14-30(15-13-29)20-8-4-3-5-9-20/h3-11,16-17H,12-15,18H2,1-2H3.
What are the key properties of 1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-phenylpiperazin-1-yl)ethanone?
1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 511.05 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 14868690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).