N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide

C21H19N3O5S3 — CID 143365343

IUPACN-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCC1Cc2cc(N(Cc3cccs3)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc2NC(=S)O1
InChIInChI=1S/C21H19N3O5S3/c1-14-11-15-12-16(8-9-18(15)22-21(30)29-14)23(13-17-5-4-10-31-17)32(27,28)20-7-3-2-6-19(20)24(25)26/h2-10,12,14H,11,13H2,1H3,(H,22,30)
InChIKeyKCJJHEPCUFPNEL-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.71
Rot. Bonds6

About N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide

N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 143365343) has the molecular formula C21H19N3O5S3 and a molecular weight of 489.60 g/mol. Its IUPAC name is N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID143365343
Molecular FormulaC21H19N3O5S3
Molecular Weight489.60 g/mol
Exact Mass489.05
IUPAC NameN-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCC1Cc2cc(N(Cc3cccs3)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc2NC(=S)O1
InChIInChI=1S/C21H19N3O5S3/c1-14-11-15-12-16(8-9-18(15)22-21(30)29-14)23(13-17-5-4-10-31-17)32(27,28)20-7-3-2-6-19(20)24(25)26/h2-10,12,14H,11,13H2,1H3,(H,22,30)
InChIKeyKCJJHEPCUFPNEL-UHFFFAOYSA-N
XLogP4.71
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide
CID 143365399
1-[2-(methylamino)-5-[(2-nitrophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]propan-2-yl formate
CID 143365438
N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 43001354
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 26545606
N-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 11999921
N-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 11999918
2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide
CID 58097192
N-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 11999919
2-nitro-N-[[(2R)-oxiran-2-yl]methyl]-N-phenylbenzenesulfonamide
CID 847208
2-[ethyl-(2-nitrophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 2424003
(2R)-N,2-dimethyl-3-oxo-N-(thiophen-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 124852411
2-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 143365343) is N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide is CC1Cc2cc(N(Cc3cccs3)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc2NC(=S)O1.
What is the InChIKey of N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is KCJJHEPCUFPNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S3/c1-14-11-15-12-16(8-9-18(15)22-21(30)29-14)23(13-17-5-4-10-31-17)32(27,28)20-7-3-2-6-19(20)24(25)26/h2-10,12,14H,11,13H2,1H3,(H,22,30).
What are the key properties of N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide?
N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 489.60 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 143365343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).