(1E)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide

C12H12ClN3O2S — CID 134110627

IUPAC(1E)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(Cl)cc1)S(=O)(=O)CC1CC1
InChIInChI=1S/C12H12ClN3O2S/c13-10-3-5-11(6-4-10)15-16-12(7-14)19(17,18)8-9-1-2-9/h3-6,9,15H,1-2,8H2/b16-12+
InChIKeyNAOVUMWQXJOILT-FOWTUZBSSA-N
MW297.77 g/mol
LogP2.41
Rot. Bonds4

About (1E)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide

(1E)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide (PubChem CID 134110627) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is (1E)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide
PubChem CID134110627
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name(1E)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(Cl)cc1)S(=O)(=O)CC1CC1
InChIInChI=1S/C12H12ClN3O2S/c13-10-3-5-11(6-4-10)15-16-12(7-14)19(17,18)8-9-1-2-9/h3-6,9,15H,1-2,8H2/b16-12+
InChIKeyNAOVUMWQXJOILT-FOWTUZBSSA-N
XLogP2.41
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_C(12)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide
CID 117063583
2-amino-N-(4-chloroanilino)-2-oxoethanimidoyl cyanide
CID 2814561
(1E)-N-(4-chloroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
CID 177461949
(1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide
CID 6371056
N-(4-chloroanilino)-2-methoxyiminoethanimidoyl cyanide
CID 6788623
(2R)-N-[2-(4-chloroanilino)-2-oxoethyl]-2-cyano-3-cyclopropylpropanamide
CID 99783871
2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169338895
N-(4-chloroanilino)-2-(2-cyclopentylidenehydrazinyl)-2-oxoethanimidoyl cyanide
CID 4249266
(1E)-1-tert-butylsulfonyl-N-(4-sulfamoylanilino)methanimidoyl cyanide
CID 6371262
N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119752578
4-chloro-N-[(E)-(1,1,1-trifluoro-3-pyrrolidin-1-ylsulfonylpropan-2-ylidene)amino]aniline
CID 15310082
CID 131863452
CID 131863452

Frequently Asked Questions

What is the IUPAC name of (1E)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide?
The IUPAC name of (1E)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide (CID 134110627) is (1E)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide.
What is the SMILES notation for (1E)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide?
The canonical SMILES for (1E)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide is N#C/C(=N\Nc1ccc(Cl)cc1)S(=O)(=O)CC1CC1.
What is the InChIKey of (1E)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide?
The InChIKey is NAOVUMWQXJOILT-FOWTUZBSSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c13-10-3-5-11(6-4-10)15-16-12(7-14)19(17,18)8-9-1-2-9/h3-6,9,15H,1-2,8H2/b16-12+.
What are the key properties of (1E)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide?
(1E)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide has a molecular weight of 297.77 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide is sourced from PubChem (CID 134110627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).