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

C23H26ClN3O3S — CID 26180499

IUPAC2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCC[C@@H](NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C23H26ClN3O3S/c1-3-19(16-10-8-15(2)9-11-16)25-23(28)17-13-21-20(14-18(17)24)27-12-6-4-5-7-22(27)26-31(21,29)30/h8-11,13-14,19H,3-7,12H2,1-2H3,(H,25,28)/t19-/m1/s1
InChIKeyYXSZGQCEAHJOCH-LJQANCHMSA-N
MW460.00 g/mol
LogP5.01
Rot. Bonds4

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

2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 26180499) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-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-[(1R)-1-(4-methylphenyl)propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID26180499
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Name2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCC[C@@H](NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C23H26ClN3O3S/c1-3-19(16-10-8-15(2)9-11-16)25-23(28)17-13-21-20(14-18(17)24)27-12-6-4-5-7-22(27)26-31(21,29)30/h8-11,13-14,19H,3-7,12H2,1-2H3,(H,25,28)/t19-/m1/s1
InChIKeyYXSZGQCEAHJOCH-LJQANCHMSA-N
XLogP5.01
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.00
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-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-[1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 42905872
2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25411663
2-chloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25405964
2-chloro-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 24981888
2-chloro-N-[4-(difluoromethoxy)phenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 4857462
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
2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 30397953
(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
CID 24524116
2-chloro-N-[(1S)-1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969452
2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide
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3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94020029
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CID 133191557

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-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-[(1R)-1-(4-methylphenyl)propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 26180499) is 2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-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-[(1R)-1-(4-methylphenyl)propyl]-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-[(1R)-1-(4-methylphenyl)propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is CC[C@@H](NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccc(C)cc1.
What is the InChIKey of 2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is YXSZGQCEAHJOCH-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-3-19(16-10-8-15(2)9-11-16)25-23(28)17-13-21-20(14-18(17)24)27-12-6-4-5-7-22(27)26-31(21,29)30/h8-11,13-14,19H,3-7,12H2,1-2H3,(H,25,28)/t19-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide has a molecular weight of 460.00 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is sourced from PubChem (CID 26180499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).