1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine

C15H13N3O4S2 — CID 58794332

IUPAC1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
SMILES[C-]#[N+]c1sc(S(=O)(=O)N2CCCCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O4S2/c1-16-15-13(18(19)20)10-14(23-15)24(21,22)17-9-5-4-7-11-6-2-3-8-12(11)17/h2-3,6,8,10H,4-5,7,9H2
InChIKeyFZMKCXUMZHGPED-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.74
Rot. Bonds3

About 1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine

1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 58794332) has the molecular formula C15H13N3O4S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID58794332
Molecular FormulaC15H13N3O4S2
Molecular Weight363.42 g/mol
Exact Mass363.03
IUPAC Name1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
SMILES[C-]#[N+]c1sc(S(=O)(=O)N2CCCCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O4S2/c1-16-15-13(18(19)20)10-14(23-15)24(21,22)17-9-5-4-7-11-6-2-3-8-12(11)17/h2-3,6,8,10H,4-5,7,9H2
InChIKeyFZMKCXUMZHGPED-UHFFFAOYSA-N
XLogP3.74
TPSA84.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-nitrothiophen-2-yl)sulfonyl-3,4-dihydro-2H-quinoline
CID 23119920
1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 2916601
2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenol
CID 81233664
1-(3-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 2952438
N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2-nitrobenzamide
CID 23119858
2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 43955900
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydroindole
CID 4806110
1-[(5-bromo-3-pyridinyl)sulfonyl]-2,3,4,5-tetrahydro-1-benzazepine
CID 62045598
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzenesulfonamide
CID 31064364
1-nitro-2,3,4,5-tetrahydro-1-benzazepine
CID 54065851
N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)pyridin-2-amine
CID 100741484
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-fluoroaniline
CID 82845024

Frequently Asked Questions

What is the IUPAC name of 1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine (CID 58794332) is 1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine is [C-]#[N+]c1sc(S(=O)(=O)N2CCCCc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is FZMKCXUMZHGPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S2/c1-16-15-13(18(19)20)10-14(23-15)24(21,22)17-9-5-4-7-11-6-2-3-8-12(11)17/h2-3,6,8,10H,4-5,7,9H2.
What are the key properties of 1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine?
1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 363.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-isocyano-4-nitrothiophen-2-yl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 58794332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).