N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide

C14H15N3O3S2 — CID 11999792

IUPACN-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide
SMILESCC1Cc2cc(NS(=O)(=O)c3ccc[nH]3)ccc2NC(=S)O1
InChIInChI=1S/C14H15N3O3S2/c1-9-7-10-8-11(4-5-12(10)16-14(21)20-9)17-22(18,19)13-3-2-6-15-13/h2-6,8-9,15,17H,7H2,1H3,(H,16,21)
InChIKeyXNDAWVJGWLJYHD-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.47
Rot. Bonds3

About N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide

N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide (PubChem CID 11999792) has the molecular formula C14H15N3O3S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide.

Molecular Properties

Compound NameN-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide
PubChem CID11999792
Molecular FormulaC14H15N3O3S2
Molecular Weight337.43 g/mol
Exact Mass337.06
IUPAC NameN-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide
SMILESCC1Cc2cc(NS(=O)(=O)c3ccc[nH]3)ccc2NC(=S)O1
InChIInChI=1S/C14H15N3O3S2/c1-9-7-10-8-11(4-5-12(10)16-14(21)20-9)17-22(18,19)13-3-2-6-15-13/h2-6,8-9,15,17H,7H2,1H3,(H,16,21)
InChIKeyXNDAWVJGWLJYHD-UHFFFAOYSA-N
XLogP2.47
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)cyclopentanesulfonamide;molecular hydrogen
CID 143365354
N-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 11999918
N-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 11999919
N-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 11999921
N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide
CID 11998238
2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide
CID 143365399
N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide
CID 143365542
3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid
CID 143365426
N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 143365343
N-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide
CID 11998368
N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide
CID 143365307
2-methyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 166375430

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide?
The IUPAC name of N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide (CID 11999792) is N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide.
What is the SMILES notation for N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide?
The canonical SMILES for N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide is CC1Cc2cc(NS(=O)(=O)c3ccc[nH]3)ccc2NC(=S)O1.
What is the InChIKey of N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide?
The InChIKey is XNDAWVJGWLJYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S2/c1-9-7-10-8-11(4-5-12(10)16-14(21)20-9)17-22(18,19)13-3-2-6-15-13/h2-6,8-9,15,17H,7H2,1H3,(H,16,21).
What are the key properties of N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide?
N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide has a molecular weight of 337.43 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide is sourced from PubChem (CID 11999792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).