2-chloro-N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]benzenesulfonamide

C12H17ClN2O4S2 — CID 113065331

IUPAC2-chloro-N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]benzenesulfonamide
SMILESC=CCN(CCNS(=O)(=O)c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C12H17ClN2O4S2/c1-3-9-15(20(2,16)17)10-8-14-21(18,19)12-7-5-4-6-11(12)13/h3-7,14H,1,8-10H2,2H3
InChIKeyVPIFNPVQSDZBHF-UHFFFAOYSA-N
MW352.87 g/mol
LogP1.07
Rot. Bonds8

About 2-chloro-N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]benzenesulfonamide

2-chloro-N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]benzenesulfonamide (PubChem CID 113065331) has the molecular formula C12H17ClN2O4S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 2-chloro-N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]benzenesulfonamide
PubChem CID113065331
Molecular FormulaC12H17ClN2O4S2
Molecular Weight352.87 g/mol
Exact Mass352.03
IUPAC Name2-chloro-N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]benzenesulfonamide
SMILESC=CCN(CCNS(=O)(=O)c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C12H17ClN2O4S2/c1-3-9-15(20(2,16)17)10-8-14-21(18,19)12-7-5-4-6-11(12)13/h3-7,14H,1,8-10H2,2H3
InChIKeyVPIFNPVQSDZBHF-UHFFFAOYSA-N
XLogP1.07
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]benzenesulfonamide (CID 113065331) is 2-chloro-N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]benzenesulfonamide is C=CCN(CCNS(=O)(=O)c1ccccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-chloro-N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]benzenesulfonamide?
The InChIKey is VPIFNPVQSDZBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S2/c1-3-9-15(20(2,16)17)10-8-14-21(18,19)12-7-5-4-6-11(12)13/h3-7,14H,1,8-10H2,2H3.
What are the key properties of 2-chloro-N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]benzenesulfonamide?
2-chloro-N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]benzenesulfonamide has a molecular weight of 352.87 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 113065331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).