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

C21H25ClN4O3S — CID 14868689

IUPAC1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc2c(cc1Cl)N(C(=O)CN1CCN(C)CC1)c1ccccc1N(C)S2(=O)=O
InChIInChI=1S/C21H25ClN4O3S/c1-15-12-20-19(13-16(15)22)26(21(27)14-25-10-8-23(2)9-11-25)18-7-5-4-6-17(18)24(3)30(20,28)29/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyVWVNTUVHNMRIKZ-UHFFFAOYSA-N
MW448.98 g/mol
LogP2.70
Rot. Bonds2

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

1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 14868689) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is 1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID14868689
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC Name1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc2c(cc1Cl)N(C(=O)CN1CCN(C)CC1)c1ccccc1N(C)S2(=O)=O
InChIInChI=1S/C21H25ClN4O3S/c1-15-12-20-19(13-16(15)22)26(21(27)14-25-10-8-23(2)9-11-25)18-7-5-4-6-17(18)24(3)30(20,28)29/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyVWVNTUVHNMRIKZ-UHFFFAOYSA-N
XLogP2.70
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 52.70
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-methylpiperazin-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-methylpiperazin-1-yl)ethanone (CID 14868689) is 1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)ethanone is Cc1cc2c(cc1Cl)N(C(=O)CN1CCN(C)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-methylpiperazin-1-yl)ethanone?
The InChIKey is VWVNTUVHNMRIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3S/c1-15-12-20-19(13-16(15)22)26(21(27)14-25-10-8-23(2)9-11-25)18-7-5-4-6-17(18)24(3)30(20,28)29/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of 1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone?
1-(2-chloro-3,6-dimethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 448.98 g/mol, XLogP of 2.70, 2 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-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 14868689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).