2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile

C27H25N5O2S — CID 17134961

IUPAC2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H25N5O2S/c28-19-22(20-29)21-30-25-11-13-26(14-12-25)35(33,34)32-17-15-31(16-18-32)27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,27,30H,15-18H2
InChIKeyIEQJTVUSNYLZJA-UHFFFAOYSA-N
MW483.60 g/mol
LogP4.13
Rot. Bonds7

About 2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile

2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile (PubChem CID 17134961) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile
PubChem CID17134961
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H25N5O2S/c28-19-22(20-29)21-30-25-11-13-26(14-12-25)35(33,34)32-17-15-31(16-18-32)27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,27,30H,15-18H2
InChIKeyIEQJTVUSNYLZJA-UHFFFAOYSA-N
XLogP4.13
TPSA100.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile
CID 168545575
2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile
CID 168545574
(4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 1033393
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6235037
4-(4-benzhydrylpiperazin-1-yl)sulfonyl-N-cyclopropylbenzenesulfonamide
CID 25040590
1-benzhydryl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 5260685
2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile
CID 168543700
2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile
CID 168542499
1-benzhydryl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 2920869
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile
CID 108832535
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-chlorophenoxy)propanamide
CID 4932144
N-[(1S)-1-phenylethyl]-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083684

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile (CID 17134961) is 2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile?
The InChIKey is IEQJTVUSNYLZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c28-19-22(20-29)21-30-25-11-13-26(14-12-25)35(33,34)32-17-15-31(16-18-32)27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,27,30H,15-18H2.
What are the key properties of 2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile?
2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile has a molecular weight of 483.60 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylanilino]methylidene]propanedinitrile is sourced from PubChem (CID 17134961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).