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

C20H27N3O3S — CID 40790971

IUPACN-[(1R,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)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C20H27N3O3S/c1-14-7-4-5-8-16(14)21-20(24)15-10-11-17-18(13-15)27(25,26)22-19-9-3-2-6-12-23(17)19/h10-11,13-14,16H,2-9,12H2,1H3,(H,21,24)/t14-,16+/m0/s1
InChIKeyVHANDUZRBYFRDH-GOEBONIOSA-N
MW389.52 g/mol
LogP3.48
Rot. Bonds2

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

N-[(1R,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 40790971) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[(1R,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 NameN-[(1R,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID40790971
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC NameN-[(1R,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)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C20H27N3O3S/c1-14-7-4-5-8-16(14)21-20(24)15-10-11-17-18(13-15)27(25,26)22-19-9-3-2-6-12-23(17)19/h10-11,13-14,16H,2-9,12H2,1H3,(H,21,24)/t14-,16+/m0/s1
InChIKeyVHANDUZRBYFRDH-GOEBONIOSA-N
XLogP3.48
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R,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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Related Compounds

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
N-[(2R)-butan-2-yl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354584
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
CID 40795600
N-[(S)-cyclopropyl(phenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 40795686
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)methanone
CID 9489464
N-[(4-methoxyphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 9078898
N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24980963
N-(1,3-benzodioxol-5-yl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 18777752
N-[(1S,2R)-2-methylcyclohexyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 9272837
N-[2-(2-fluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 9490533
4-chloro-N-[(1R,2R)-2-methylcyclohexyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9273089
oxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
CID 24518697

Frequently Asked Questions

What is the IUPAC name of N-[(1R,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 N-[(1R,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 40790971) is N-[(1R,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 N-[(1R,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 N-[(1R,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)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12.
What is the InChIKey of N-[(1R,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 VHANDUZRBYFRDH-GOEBONIOSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14-7-4-5-8-16(14)21-20(24)15-10-11-17-18(13-15)27(25,26)22-19-9-3-2-6-12-23(17)19/h10-11,13-14,16H,2-9,12H2,1H3,(H,21,24)/t14-,16+/m0/s1.
What are the key properties of N-[(1R,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
N-[(1R,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 389.52 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,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 40790971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).