(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) N,N-dimethylsulfamate

C21H19N3O4S — CID 66834093

IUPAC(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)Oc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C21H19N3O4S/c1-21(2)16-10-13(28-29(26,27)24(3)4)6-8-14(16)19(25)18-15-7-5-12(11-22)9-17(15)23-20(18)21/h5-10,23H,1-4H3
InChIKeyOVPSKDFSXIRQCL-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.10
Rot. Bonds3

About (3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) N,N-dimethylsulfamate

(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) N,N-dimethylsulfamate (PubChem CID 66834093) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is (3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) N,N-dimethylsulfamate.

Molecular Properties

Compound Name(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) N,N-dimethylsulfamate
PubChem CID66834093
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)Oc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C21H19N3O4S/c1-21(2)16-10-13(28-29(26,27)24(3)4)6-8-14(16)19(25)18-15-7-5-12(11-22)9-17(15)23-20(18)21/h5-10,23H,1-4H3
InChIKeyOVPSKDFSXIRQCL-UHFFFAOYSA-N
XLogP3.10
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) N,N-dimethylsulfamate?
The IUPAC name of (3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) N,N-dimethylsulfamate (CID 66834093) is (3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) N,N-dimethylsulfamate.
What is the SMILES notation for (3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) N,N-dimethylsulfamate?
The canonical SMILES for (3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) N,N-dimethylsulfamate is CN(C)S(=O)(=O)Oc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of (3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) N,N-dimethylsulfamate?
The InChIKey is OVPSKDFSXIRQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-21(2)16-10-13(28-29(26,27)24(3)4)6-8-14(16)19(25)18-15-7-5-12(11-22)9-17(15)23-20(18)21/h5-10,23H,1-4H3.
What are the key properties of (3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) N,N-dimethylsulfamate?
(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) N,N-dimethylsulfamate has a molecular weight of 409.47 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl) N,N-dimethylsulfamate is sourced from PubChem (CID 66834093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).