5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide

C14H19N3O4S — CID 162832140

IUPAC5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide
SMILESCC(C)NC(=O)N1CC2NS(=O)(=O)c3ccccc3OC2C1
InChIInChI=1S/C14H19N3O4S/c1-9(2)15-14(18)17-7-10-12(8-17)21-11-5-3-4-6-13(11)22(19,20)16-10/h3-6,9-10,12,16H,7-8H2,1-2H3,(H,15,18)
InChIKeyBXORJQKYYBTMRQ-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.53
Rot. Bonds1

About 5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide

5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide (PubChem CID 162832140) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide.

Molecular Properties

Compound Name5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide
PubChem CID162832140
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide
SMILESCC(C)NC(=O)N1CC2NS(=O)(=O)c3ccccc3OC2C1
InChIInChI=1S/C14H19N3O4S/c1-9(2)15-14(18)17-7-10-12(8-17)21-11-5-3-4-6-13(11)22(19,20)16-10/h3-6,9-10,12,16H,7-8H2,1-2H3,(H,15,18)
InChIKeyBXORJQKYYBTMRQ-UHFFFAOYSA-N
XLogP0.53
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide with MolForge

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Related Compounds

[(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone
CID 125417159
(3aR,10aS)-2-propyl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine 5,5-dioxide
CID 125417304
(1R,11R)-10-(3-methylbutyl)-9,9-dioxo-N-propan-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide
CID 125228619
(1S,11S)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 97441216
(4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 101043785
(3aR,10aS)-4-methyl-5-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 125417064
(1R,11R)-N-[2-(4-fluorophenyl)ethyl]-10-methyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-14-carboxamide
CID 125246013
(3aS,9bS)-N-propan-2-yl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]quinoline-2-carboxamide;hydrochloride
CID 155864049
4-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110750023
(3aR,6aS)-5-oxo-N-propan-2-yl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 59614286
1-[(1R,11R)-10-ethyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-methylpropan-1-one
CID 124821685
N-[(1S)-1-phenylethyl]-3-piperidin-1-ylazetidine-1-carboxamide
CID 122568655

Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide?
The IUPAC name of 5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide (CID 162832140) is 5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide.
What is the SMILES notation for 5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide?
The canonical SMILES for 5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide is CC(C)NC(=O)N1CC2NS(=O)(=O)c3ccccc3OC2C1.
What is the InChIKey of 5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide?
The InChIKey is BXORJQKYYBTMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-9(2)15-14(18)17-7-10-12(8-17)21-11-5-3-4-6-13(11)22(19,20)16-10/h3-6,9-10,12,16H,7-8H2,1-2H3,(H,15,18).
What are the key properties of 5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide?
5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide has a molecular weight of 325.39 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide is sourced from PubChem (CID 162832140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).