(Z)-2-(benzenesulfonyl)-3-chloro-3-(dideuterioamino)prop-2-enenitrile

C9H7ClN2O2S — CID 134921329

IUPAC(Z)-2-(benzenesulfonyl)-3-chloro-3-(dideuterioamino)prop-2-enenitrile
SMILES[2H]N([2H])/C(Cl)=C(\C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H7ClN2O2S/c10-9(12)8(6-11)15(13,14)7-4-2-1-3-5-7/h1-5H,12H2/b9-8+/i/hD2
InChIKeyKKBXRGODNYUHNB-CRPKHUHOSA-N
MW244.70 g/mol
LogP1.35
Rot. Bonds3

About (Z)-2-(benzenesulfonyl)-3-chloro-3-(dideuterioamino)prop-2-enenitrile

(Z)-2-(benzenesulfonyl)-3-chloro-3-(dideuterioamino)prop-2-enenitrile (PubChem CID 134921329) has the molecular formula C9H7ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-3-chloro-3-(dideuterioamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-3-chloro-3-(dideuterioamino)prop-2-enenitrile
PubChem CID134921329
Molecular FormulaC9H7ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.00
IUPAC Name(Z)-2-(benzenesulfonyl)-3-chloro-3-(dideuterioamino)prop-2-enenitrile
SMILES[2H]N([2H])/C(Cl)=C(\C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H7ClN2O2S/c10-9(12)8(6-11)15(13,14)7-4-2-1-3-5-7/h1-5H,12H2/b9-8+/i/hD2
InChIKeyKKBXRGODNYUHNB-CRPKHUHOSA-N
XLogP1.35
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-3-chloro-3-(dideuterioamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(benzenesulfonyl)-3-chloro-3-(dideuterioamino)prop-2-enenitrile (CID 134921329) is (Z)-2-(benzenesulfonyl)-3-chloro-3-(dideuterioamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-3-chloro-3-(dideuterioamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-3-chloro-3-(dideuterioamino)prop-2-enenitrile is [2H]N([2H])/C(Cl)=C(\C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-3-chloro-3-(dideuterioamino)prop-2-enenitrile?
The InChIKey is KKBXRGODNYUHNB-CRPKHUHOSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c10-9(12)8(6-11)15(13,14)7-4-2-1-3-5-7/h1-5H,12H2/b9-8+/i/hD2.
What are the key properties of (Z)-2-(benzenesulfonyl)-3-chloro-3-(dideuterioamino)prop-2-enenitrile?
(Z)-2-(benzenesulfonyl)-3-chloro-3-(dideuterioamino)prop-2-enenitrile has a molecular weight of 244.70 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-3-chloro-3-(dideuterioamino)prop-2-enenitrile is sourced from PubChem (CID 134921329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).