N-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide

C19H23N3O3S3 — CID 143365455

IUPACN-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
SMILESCC1Cc2cc(NS(=O)(=O)c3cccs3)c(N3CCCCC3)cc2NC(=S)O1
InChIInChI=1S/C19H23N3O3S3/c1-13-10-14-11-16(21-28(23,24)18-6-5-9-27-18)17(22-7-3-2-4-8-22)12-15(14)20-19(26)25-13/h5-6,9,11-13,21H,2-4,7-8,10H2,1H3,(H,20,26)
InChIKeyPIGPDASEWASLHI-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.20
Rot. Bonds4

About N-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide

N-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide (PubChem CID 143365455) has the molecular formula C19H23N3O3S3 and a molecular weight of 437.61 g/mol. Its IUPAC name is N-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
PubChem CID143365455
Molecular FormulaC19H23N3O3S3
Molecular Weight437.61 g/mol
Exact Mass437.09
IUPAC NameN-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
SMILESCC1Cc2cc(NS(=O)(=O)c3cccs3)c(N3CCCCC3)cc2NC(=S)O1
InChIInChI=1S/C19H23N3O3S3/c1-13-10-14-11-16(21-28(23,24)18-6-5-9-27-18)17(22-7-3-2-4-8-22)12-15(14)20-19(26)25-13/h5-6,9,11-13,21H,2-4,7-8,10H2,1H3,(H,20,26)
InChIKeyPIGPDASEWASLHI-UHFFFAOYSA-N
XLogP4.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid
CID 143365426
N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide
CID 143365542
N-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 11999918
N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide
CID 143365307
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-(5-fluoro-2-piperidin-1-ylphenyl)thiophene-2-sulfonamide
CID 113092648
2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide
CID 143365399
N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide
CID 11998238
N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide
CID 11999792
N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)cyclopentanesulfonamide;molecular hydrogen
CID 143365354
4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055883

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide?
The IUPAC name of N-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide (CID 143365455) is N-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide is CC1Cc2cc(NS(=O)(=O)c3cccs3)c(N3CCCCC3)cc2NC(=S)O1.
What is the InChIKey of N-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide?
The InChIKey is PIGPDASEWASLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S3/c1-13-10-14-11-16(21-28(23,24)18-6-5-9-27-18)17(22-7-3-2-4-8-22)12-15(14)20-19(26)25-13/h5-6,9,11-13,21H,2-4,7-8,10H2,1H3,(H,20,26).
What are the key properties of N-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide?
N-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide has a molecular weight of 437.61 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 143365455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).