N-isocyanatosulfonyl-4-methyl-N-propylbenzenesulfonamide

C11H14N2O5S2 — CID 88847324

IUPACN-isocyanatosulfonyl-4-methyl-N-propylbenzenesulfonamide
SMILESCCCN(S(=O)(=O)N=C=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14N2O5S2/c1-3-8-13(20(17,18)12-9-14)19(15,16)11-6-4-10(2)5-7-11/h4-7H,3,8H2,1-2H3
InChIKeyDRKQTGSELNJVMG-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.98
Rot. Bonds6

About N-isocyanatosulfonyl-4-methyl-N-propylbenzenesulfonamide

N-isocyanatosulfonyl-4-methyl-N-propylbenzenesulfonamide (PubChem CID 88847324) has the molecular formula C11H14N2O5S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-isocyanatosulfonyl-4-methyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-isocyanatosulfonyl-4-methyl-N-propylbenzenesulfonamide
PubChem CID88847324
Molecular FormulaC11H14N2O5S2
Molecular Weight318.38 g/mol
Exact Mass318.03
IUPAC NameN-isocyanatosulfonyl-4-methyl-N-propylbenzenesulfonamide
SMILESCCCN(S(=O)(=O)N=C=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14N2O5S2/c1-3-8-13(20(17,18)12-9-14)19(15,16)11-6-4-10(2)5-7-11/h4-7H,3,8H2,1-2H3
InChIKeyDRKQTGSELNJVMG-UHFFFAOYSA-N
XLogP0.98
TPSA100.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.98
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-isocyanatosulfonyl-4-methyl-N-propylbenzenesulfonamide?
The IUPAC name of N-isocyanatosulfonyl-4-methyl-N-propylbenzenesulfonamide (CID 88847324) is N-isocyanatosulfonyl-4-methyl-N-propylbenzenesulfonamide.
What is the SMILES notation for N-isocyanatosulfonyl-4-methyl-N-propylbenzenesulfonamide?
The canonical SMILES for N-isocyanatosulfonyl-4-methyl-N-propylbenzenesulfonamide is CCCN(S(=O)(=O)N=C=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-isocyanatosulfonyl-4-methyl-N-propylbenzenesulfonamide?
The InChIKey is DRKQTGSELNJVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S2/c1-3-8-13(20(17,18)12-9-14)19(15,16)11-6-4-10(2)5-7-11/h4-7H,3,8H2,1-2H3.
What are the key properties of N-isocyanatosulfonyl-4-methyl-N-propylbenzenesulfonamide?
N-isocyanatosulfonyl-4-methyl-N-propylbenzenesulfonamide has a molecular weight of 318.38 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-isocyanatosulfonyl-4-methyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 88847324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).