N-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide

C16H18N2O3S3 — CID 11998368

IUPACN-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)c2ccsc2)c2c1NC(=S)OC(C)C2
InChIInChI=1S/C16H18N2O3S3/c1-9-6-10(2)15(18-24(19,20)12-4-5-23-8-12)13-7-11(3)21-16(22)17-14(9)13/h4-6,8,11,18H,7H2,1-3H3,(H,17,22)
InChIKeySYHBWIYLTGLSLP-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.82
Rot. Bonds3

About N-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide

N-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide (PubChem CID 11998368) has the molecular formula C16H18N2O3S3 and a molecular weight of 382.53 g/mol. Its IUPAC name is N-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide
PubChem CID11998368
Molecular FormulaC16H18N2O3S3
Molecular Weight382.53 g/mol
Exact Mass382.05
IUPAC NameN-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)c2ccsc2)c2c1NC(=S)OC(C)C2
InChIInChI=1S/C16H18N2O3S3/c1-9-6-10(2)15(18-24(19,20)12-4-5-23-8-12)13-7-11(3)21-16(22)17-14(9)13/h4-6,8,11,18H,7H2,1-3H3,(H,17,22)
InChIKeySYHBWIYLTGLSLP-UHFFFAOYSA-N
XLogP3.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide
CID 11998238
N-(5-methyl-6-piperidin-1-yl-3-pyridinyl)thiophene-3-sulfonamide
CID 126802053
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-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide
CID 143365307
N-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 143365455
N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)cyclopentanesulfonamide;molecular hydrogen
CID 143365354
N-[2,6-dimethyl-4-[(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)sulfamoyl]phenyl]acetamide
CID 16933080
N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]triazol-4-yl]thiophene-3-sulfonamide
CID 166193583
N-(4-chlorophenyl)thiophene-3-sulfonamide
CID 86220695
lithium thiophene-3-sulfonate
CID 155092365
3-thiophen-3-ylsulfonylsulfonylthiophene
CID 101047717

Frequently Asked Questions

What is the IUPAC name of N-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide?
The IUPAC name of N-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide (CID 11998368) is N-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide.
What is the SMILES notation for N-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide?
The canonical SMILES for N-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide is Cc1cc(C)c(NS(=O)(=O)c2ccsc2)c2c1NC(=S)OC(C)C2.
What is the InChIKey of N-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide?
The InChIKey is SYHBWIYLTGLSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S3/c1-9-6-10(2)15(18-24(19,20)12-4-5-23-8-12)13-7-11(3)21-16(22)17-14(9)13/h4-6,8,11,18H,7H2,1-3H3,(H,17,22).
What are the key properties of N-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide?
N-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide has a molecular weight of 382.53 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7,9-trimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 11998368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).