(1Z)-N-(benzenesulfonyl)-3,3-bis(dimethylamino)prop-2-enimidoyl chloride

C13H18ClN3O2S — CID 134875611

IUPAC(1Z)-N-(benzenesulfonyl)-3,3-bis(dimethylamino)prop-2-enimidoyl chloride
SMILESCN(C)C(=C/C(Cl)=N/S(=O)(=O)c1ccccc1)N(C)C
InChIInChI=1S/C13H18ClN3O2S/c1-16(2)13(17(3)4)10-12(14)15-20(18,19)11-8-6-5-7-9-11/h5-10H,1-4H3/b15-12-
InChIKeyIYSQVAHNHWPAHS-QINSGFPZSA-N
MW315.83 g/mol
LogP1.98
Rot. Bonds5

About (1Z)-N-(benzenesulfonyl)-3,3-bis(dimethylamino)prop-2-enimidoyl chloride

(1Z)-N-(benzenesulfonyl)-3,3-bis(dimethylamino)prop-2-enimidoyl chloride (PubChem CID 134875611) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is (1Z)-N-(benzenesulfonyl)-3,3-bis(dimethylamino)prop-2-enimidoyl chloride.

Molecular Properties

Compound Name(1Z)-N-(benzenesulfonyl)-3,3-bis(dimethylamino)prop-2-enimidoyl chloride
PubChem CID134875611
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name(1Z)-N-(benzenesulfonyl)-3,3-bis(dimethylamino)prop-2-enimidoyl chloride
SMILESCN(C)C(=C/C(Cl)=N/S(=O)(=O)c1ccccc1)N(C)C
InChIInChI=1S/C13H18ClN3O2S/c1-16(2)13(17(3)4)10-12(14)15-20(18,19)11-8-6-5-7-9-11/h5-10H,1-4H3/b15-12-
InChIKeyIYSQVAHNHWPAHS-QINSGFPZSA-N
XLogP1.98
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-N-(benzenesulfonyl)-3,3-bis(dimethylamino)prop-2-enimidoyl chloride?
The IUPAC name of (1Z)-N-(benzenesulfonyl)-3,3-bis(dimethylamino)prop-2-enimidoyl chloride (CID 134875611) is (1Z)-N-(benzenesulfonyl)-3,3-bis(dimethylamino)prop-2-enimidoyl chloride.
What is the SMILES notation for (1Z)-N-(benzenesulfonyl)-3,3-bis(dimethylamino)prop-2-enimidoyl chloride?
The canonical SMILES for (1Z)-N-(benzenesulfonyl)-3,3-bis(dimethylamino)prop-2-enimidoyl chloride is CN(C)C(=C/C(Cl)=N/S(=O)(=O)c1ccccc1)N(C)C.
What is the InChIKey of (1Z)-N-(benzenesulfonyl)-3,3-bis(dimethylamino)prop-2-enimidoyl chloride?
The InChIKey is IYSQVAHNHWPAHS-QINSGFPZSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-16(2)13(17(3)4)10-12(14)15-20(18,19)11-8-6-5-7-9-11/h5-10H,1-4H3/b15-12-.
What are the key properties of (1Z)-N-(benzenesulfonyl)-3,3-bis(dimethylamino)prop-2-enimidoyl chloride?
(1Z)-N-(benzenesulfonyl)-3,3-bis(dimethylamino)prop-2-enimidoyl chloride has a molecular weight of 315.83 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(benzenesulfonyl)-3,3-bis(dimethylamino)prop-2-enimidoyl chloride is sourced from PubChem (CID 134875611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).