N-ethyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide

C10H12N2O5S2 — CID 88846799

IUPACN-ethyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide
SMILESCCN(S(=O)(=O)N=C=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H12N2O5S2/c1-3-12(19(16,17)11-8-13)18(14,15)10-6-4-9(2)5-7-10/h4-7H,3H2,1-2H3
InChIKeyUOVVSROUPMFCTI-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.59
Rot. Bonds5

About N-ethyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide

N-ethyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide (PubChem CID 88846799) has the molecular formula C10H12N2O5S2 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-ethyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide
PubChem CID88846799
Molecular FormulaC10H12N2O5S2
Molecular Weight304.35 g/mol
Exact Mass304.02
IUPAC NameN-ethyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide
SMILESCCN(S(=O)(=O)N=C=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H12N2O5S2/c1-3-12(19(16,17)11-8-13)18(14,15)10-6-4-9(2)5-7-10/h4-7H,3H2,1-2H3
InChIKeyUOVVSROUPMFCTI-UHFFFAOYSA-N
XLogP0.59
TPSA100.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.59
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 N-ethyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide?
The IUPAC name of N-ethyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide (CID 88846799) is N-ethyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide?
The canonical SMILES for N-ethyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide is CCN(S(=O)(=O)N=C=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-ethyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide?
The InChIKey is UOVVSROUPMFCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S2/c1-3-12(19(16,17)11-8-13)18(14,15)10-6-4-9(2)5-7-10/h4-7H,3H2,1-2H3.
What are the key properties of N-ethyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide?
N-ethyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide has a molecular weight of 304.35 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 88846799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).