4-bromo-N-isocyanatosulfonyl-N-methylbenzenesulfonamide

C8H7BrN2O5S2 — CID 88846020

IUPAC4-bromo-N-isocyanatosulfonyl-N-methylbenzenesulfonamide
SMILESCN(S(=O)(=O)N=C=O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C8H7BrN2O5S2/c1-11(18(15,16)10-6-12)17(13,14)8-4-2-7(9)3-5-8/h2-5H,1H3
InChIKeyZRYMQQAUXBKVNQ-UHFFFAOYSA-N
MW355.19 g/mol
LogP0.65
Rot. Bonds4

About 4-bromo-N-isocyanatosulfonyl-N-methylbenzenesulfonamide

4-bromo-N-isocyanatosulfonyl-N-methylbenzenesulfonamide (PubChem CID 88846020) has the molecular formula C8H7BrN2O5S2 and a molecular weight of 355.19 g/mol. Its IUPAC name is 4-bromo-N-isocyanatosulfonyl-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-isocyanatosulfonyl-N-methylbenzenesulfonamide
PubChem CID88846020
Molecular FormulaC8H7BrN2O5S2
Molecular Weight355.19 g/mol
Exact Mass353.90
IUPAC Name4-bromo-N-isocyanatosulfonyl-N-methylbenzenesulfonamide
SMILESCN(S(=O)(=O)N=C=O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C8H7BrN2O5S2/c1-11(18(15,16)10-6-12)17(13,14)8-4-2-7(9)3-5-8/h2-5H,1H3
InChIKeyZRYMQQAUXBKVNQ-UHFFFAOYSA-N
XLogP0.65
TPSA100.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-isocyanatosulfonyl-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-isocyanatosulfonyl-N-methylbenzenesulfonamide (CID 88846020) is 4-bromo-N-isocyanatosulfonyl-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-isocyanatosulfonyl-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-isocyanatosulfonyl-N-methylbenzenesulfonamide is CN(S(=O)(=O)N=C=O)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-isocyanatosulfonyl-N-methylbenzenesulfonamide?
The InChIKey is ZRYMQQAUXBKVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O5S2/c1-11(18(15,16)10-6-12)17(13,14)8-4-2-7(9)3-5-8/h2-5H,1H3.
What are the key properties of 4-bromo-N-isocyanatosulfonyl-N-methylbenzenesulfonamide?
4-bromo-N-isocyanatosulfonyl-N-methylbenzenesulfonamide has a molecular weight of 355.19 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-isocyanatosulfonyl-N-methylbenzenesulfonamide is sourced from PubChem (CID 88846020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).