4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide

C13H14N2O3S — CID 11334929

IUPAC4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(N=C=O)cc1
InChIInChI=1S/C13H14N2O3S/c1-3-9-15(10-4-2)19(17,18)13-7-5-12(6-8-13)14-11-16/h3-8H,1-2,9-10H2
InChIKeyVOSRPKXWFWLWTM-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.02
Rot. Bonds7

About 4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide

4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide (PubChem CID 11334929) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide
PubChem CID11334929
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(N=C=O)cc1
InChIInChI=1S/C13H14N2O3S/c1-3-9-15(10-4-2)19(17,18)13-7-5-12(6-8-13)14-11-16/h3-8H,1-2,9-10H2
InChIKeyVOSRPKXWFWLWTM-UHFFFAOYSA-N
XLogP2.02
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(prop-2-enyl)sulfamoyl]benzoic acid
CID 2049576
4-amino-N,N-bis(2-chloroethyl)benzenesulfonamide;N,N-bis(2-chloroethyl)-4-isocyanatobenzenesulfonamide
CID 159787669
4-[(E)-prop-1-enyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 167259008
2-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]acetic acid
CID 43440466
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
N,N-bis(prop-2-enyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154273
N-benzyl-4-fluoro-N-prop-2-enylbenzenesulfonamide
CID 112788088
N-(2,2-dimethyl-3-oxopropyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 10494105
N,N'-bis[4-[bis(prop-2-enyl)sulfamoyl]phenyl]nonanediamide
CID 4924122
4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide
CID 113248044
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
N,N-bis(prop-2-enyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 3370801

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide?
The IUPAC name of 4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide (CID 11334929) is 4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide.
What is the SMILES notation for 4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide?
The canonical SMILES for 4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide is C=CCN(CC=C)S(=O)(=O)c1ccc(N=C=O)cc1.
What is the InChIKey of 4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide?
The InChIKey is VOSRPKXWFWLWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-9-15(10-4-2)19(17,18)13-7-5-12(6-8-13)14-11-16/h3-8H,1-2,9-10H2.
What are the key properties of 4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide?
4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide has a molecular weight of 278.33 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 11334929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).