2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

C20H26ClN3O3S — CID 25333206

IUPAC2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O
InChIInChI=1S/C20H26ClN3O3S/c1-13-7-4-5-8-16(13)22-20(25)14-11-18-17(12-15(14)21)24-10-6-2-3-9-19(24)23-28(18,26)27/h11-13,16H,2-10H2,1H3,(H,22,25)/t13-,16-/m0/s1
InChIKeySLIKHNTTYDECDO-BBRMVZONSA-N
MW423.97 g/mol
LogP4.13
Rot. Bonds2

About 2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 25333206) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is 2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID25333206
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC Name2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O
InChIInChI=1S/C20H26ClN3O3S/c1-13-7-4-5-8-16(13)22-20(25)14-11-18-17(12-15(14)21)24-10-6-2-3-9-19(24)23-28(18,26)27/h11-13,16H,2-10H2,1H3,(H,22,25)/t13-,16-/m0/s1
InChIKeySLIKHNTTYDECDO-BBRMVZONSA-N
XLogP4.13
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The IUPAC name of 2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 25333206) is 2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is C[C@H]1CCCC[C@@H]1NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O.
What is the InChIKey of 2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is SLIKHNTTYDECDO-BBRMVZONSA-N. The full InChI is InChI=1S/C20H26ClN3O3S/c1-13-7-4-5-8-16(13)22-20(25)14-11-18-17(12-15(14)21)24-10-6-2-3-9-19(24)23-28(18,26)27/h11-13,16H,2-10H2,1H3,(H,22,25)/t13-,16-/m0/s1.
What are the key properties of 2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide has a molecular weight of 423.97 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is sourced from PubChem (CID 25333206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).