3-bromo-8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-5H-benzo[b]carbazol-11-one

C24H26BrN3O4S — CID 66833909

IUPAC3-bromo-8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-5H-benzo[b]carbazol-11-one
SMILESCOc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)C(=O)c1c([nH]c3cc(Br)ccc13)C2(C)C
InChIInChI=1S/C24H26BrN3O4S/c1-24(2)17-13-19(32-4)20(33(30,31)28-9-7-27(3)8-10-28)12-16(17)22(29)21-15-6-5-14(25)11-18(15)26-23(21)24/h5-6,11-13,26H,7-10H2,1-4H3
InChIKeyWDSUZCLYVVAYSQ-UHFFFAOYSA-N
MW532.46 g/mol
LogP3.75
Rot. Bonds3

About 3-bromo-8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-5H-benzo[b]carbazol-11-one

3-bromo-8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-5H-benzo[b]carbazol-11-one (PubChem CID 66833909) has the molecular formula C24H26BrN3O4S and a molecular weight of 532.46 g/mol. Its IUPAC name is 3-bromo-8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-bromo-8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-5H-benzo[b]carbazol-11-one
PubChem CID66833909
Molecular FormulaC24H26BrN3O4S
Molecular Weight532.46 g/mol
Exact Mass531.08
IUPAC Name3-bromo-8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-5H-benzo[b]carbazol-11-one
SMILESCOc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)C(=O)c1c([nH]c3cc(Br)ccc13)C2(C)C
InChIInChI=1S/C24H26BrN3O4S/c1-24(2)17-13-19(32-4)20(33(30,31)28-9-7-27(3)8-10-28)12-16(17)22(29)21-15-6-5-14(25)11-18(15)26-23(21)24/h5-6,11-13,26H,7-10H2,1-4H3
InChIKeyWDSUZCLYVVAYSQ-UHFFFAOYSA-N
XLogP3.75
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-bromo-8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-5H-benzo[b]carbazol-11-one (CID 66833909) is 3-bromo-8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-bromo-8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-bromo-8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-5H-benzo[b]carbazol-11-one is COc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)C(=O)c1c([nH]c3cc(Br)ccc13)C2(C)C.
What is the InChIKey of 3-bromo-8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-5H-benzo[b]carbazol-11-one?
The InChIKey is WDSUZCLYVVAYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O4S/c1-24(2)17-13-19(32-4)20(33(30,31)28-9-7-27(3)8-10-28)12-16(17)22(29)21-15-6-5-14(25)11-18(15)26-23(21)24/h5-6,11-13,26H,7-10H2,1-4H3.
What are the key properties of 3-bromo-8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-5H-benzo[b]carbazol-11-one?
3-bromo-8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-5H-benzo[b]carbazol-11-one has a molecular weight of 532.46 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-methoxy-6,6-dimethyl-9-(4-methylpiperazin-1-yl)sulfonyl-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 66833909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).