4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide

C21H27BrN4O4S — CID 163792491

IUPAC4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4ccccc4Br)S1(=O)=O)C3C2
InChIInChI=1S/C21H27BrN4O4S/c22-16-4-1-2-5-17(16)26-7-3-6-25(31(26,29)30)12-18(27)24-19-14-8-13-9-21(10-14,20(23)28)11-15(13)19/h1-2,4-5,13-15,19H,3,6-12H2,(H2,23,28)(H,24,27)
InChIKeyMXZSSAZRUSEVRX-UHFFFAOYSA-N
MW511.44 g/mol
LogP1.61
Rot. Bonds5

About 4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide

4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide (PubChem CID 163792491) has the molecular formula C21H27BrN4O4S and a molecular weight of 511.44 g/mol. Its IUPAC name is 4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide
PubChem CID163792491
Molecular FormulaC21H27BrN4O4S
Molecular Weight511.44 g/mol
Exact Mass510.09
IUPAC Name4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4ccccc4Br)S1(=O)=O)C3C2
InChIInChI=1S/C21H27BrN4O4S/c22-16-4-1-2-5-17(16)26-7-3-6-25(31(26,29)30)12-18(27)24-19-14-8-13-9-21(10-14,20(23)28)11-15(13)19/h1-2,4-5,13-15,19H,3,6-12H2,(H2,23,28)(H,24,27)
InChIKeyMXZSSAZRUSEVRX-UHFFFAOYSA-N
XLogP1.61
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[6-(3-methoxyphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70673636
4-aminoadamantane-1-carboxamide;2-[6-(2-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetic acid;4-[[2-[6-(2-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide;2-[6-(2-fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl chloride;methane;oxalyl dichloride;oxolane;hydrochloride
CID 162165015
4-[[2-[5-(3-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70673888
4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70674118
methyl 4-[[2-[6-(4-chlorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxylate
CID 70675265
N-(2-adamantyl)-2-[6-(3-chloro-2-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 151579996
N-(1-adamantyl)-2-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetamide
CID 70688131
4-aminoadamantane-1-carboxamide;2-[4,4-dimethyl-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetic acid;4-[[2-[4,4-dimethyl-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide;hydrochloride
CID 157092103
N-(2-adamantyl)-2-[5-(4-fluorophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 70673887
2-(2-bromophenyl)-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide
CID 117026585
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(5-hydroxy-2-adamantyl)acetamide
CID 142675489
4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane
CID 71247838

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide?
The IUPAC name of 4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide (CID 163792491) is 4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide.
What is the SMILES notation for 4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide?
The canonical SMILES for 4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4ccccc4Br)S1(=O)=O)C3C2.
What is the InChIKey of 4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide?
The InChIKey is MXZSSAZRUSEVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O4S/c22-16-4-1-2-5-17(16)26-7-3-6-25(31(26,29)30)12-18(27)24-19-14-8-13-9-21(10-14,20(23)28)11-15(13)19/h1-2,4-5,13-15,19H,3,6-12H2,(H2,23,28)(H,24,27).
What are the key properties of 4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide?
4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide has a molecular weight of 511.44 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]tricyclo[3.3.1.03,7]nonane-1-carboxamide is sourced from PubChem (CID 163792491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).