N-cyclohexyl-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-sulfonamide

C16H21N3O4S2 — CID 22324022

IUPACN-cyclohexyl-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-sulfonamide
SMILESO=S1(=O)N=C2CCCN2c2ccc(S(=O)(=O)NC3CCCCC3)cc21
InChIInChI=1S/C16H21N3O4S2/c20-24(21,17-12-5-2-1-3-6-12)13-8-9-14-15(11-13)25(22,23)18-16-7-4-10-19(14)16/h8-9,11-12,17H,1-7,10H2
InChIKeyPGYHFSRBAGHATD-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.00
Rot. Bonds3

About N-cyclohexyl-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-sulfonamide

N-cyclohexyl-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-sulfonamide (PubChem CID 22324022) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-cyclohexyl-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-sulfonamide
PubChem CID22324022
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC NameN-cyclohexyl-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-sulfonamide
SMILESO=S1(=O)N=C2CCCN2c2ccc(S(=O)(=O)NC3CCCCC3)cc21
InChIInChI=1S/C16H21N3O4S2/c20-24(21,17-12-5-2-1-3-6-12)13-8-9-14-15(11-13)25(22,23)18-16-7-4-10-19(14)16/h8-9,11-12,17H,1-7,10H2
InChIKeyPGYHFSRBAGHATD-UHFFFAOYSA-N
XLogP2.00
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclooctyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 18096700
[(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
4-amino-N-cyclodecylbenzenesulfonamide
CID 90455423
1-acetyl-N-cycloheptyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3453929
1-acetyl-N-cyclopentyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3388851
4-(azepan-1-ylsulfonyl)-N-cyclohexylbenzenesulfonamide
CID 1167072
N-cyclopropyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 22695508
1-(4-chlorophenyl)sulfonyl-N-cyclopentyl-2,3-dihydroindole-5-sulfonamide
CID 19164457
5-(cyclohexylsulfamoyl)-N-methyl-2,3-dihydroindole-1-carboxamide
CID 53005237
N-cyclohexyl-3,4-difluorobenzenesulfonamide
CID 19681091
N-cyclododecyl-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 146022850
N-cyclohexyl-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 22695550

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-sulfonamide?
The IUPAC name of N-cyclohexyl-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-sulfonamide (CID 22324022) is N-cyclohexyl-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-sulfonamide.
What is the SMILES notation for N-cyclohexyl-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-sulfonamide?
The canonical SMILES for N-cyclohexyl-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-sulfonamide is O=S1(=O)N=C2CCCN2c2ccc(S(=O)(=O)NC3CCCCC3)cc21.
What is the InChIKey of N-cyclohexyl-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-sulfonamide?
The InChIKey is PGYHFSRBAGHATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c20-24(21,17-12-5-2-1-3-6-12)13-8-9-14-15(11-13)25(22,23)18-16-7-4-10-19(14)16/h8-9,11-12,17H,1-7,10H2.
What are the key properties of N-cyclohexyl-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-sulfonamide?
N-cyclohexyl-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-sulfonamide has a molecular weight of 383.50 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 22324022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).