N-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide

C14H13N5O2S — CID 168607187

IUPACN-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C14H13N5O2S/c1-2-7-18-22(20,21)13-5-3-12(4-6-13)19-14(10-17)11(8-15)9-16/h3-6,18-19H,2,7H2,1H3
InChIKeySDLYPTQWXDDONX-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.61
Rot. Bonds6

About N-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide

N-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide (PubChem CID 168607187) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is N-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide
PubChem CID168607187
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC NameN-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C14H13N5O2S/c1-2-7-18-22(20,21)13-5-3-12(4-6-13)19-14(10-17)11(8-15)9-16/h3-6,18-19H,2,7H2,1H3
InChIKeySDLYPTQWXDDONX-UHFFFAOYSA-N
XLogP1.61
TPSA129.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-N-[4-(propylsulfamoyl)phenyl]acetamide
CID 17320825
N-[4-[[4-(propylsulfamoyl)phenyl]sulfamoyl]phenyl]acetamide
CID 2134216
N-[4-(propylsulfamoyl)phenyl]pentanamide
CID 17321429
N-[4-[2-(propylamino)ethylsulfamoyl]phenyl]propanamide
CID 120715921
N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168609139
4-(methanesulfonamido)-N-propylbenzenesulfonamide
CID 6458395
N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide
CID 168608712
2-cyano-N-[4-(ethylsulfamoyl)phenyl]acetamide
CID 17070813
3-[(4-chlorophenyl)sulfonylamino]-N-[4-(propylsulfamoyl)phenyl]propanamide
CID 17225792
cis-(1R,2S)-2-methyl-N-[4-(propylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 28846768
4-ethyl-N-[4-(propylsulfamoyl)phenyl]benzamide
CID 17108469
N-[4-(propylsulfamoyl)phenyl]oxane-4-carboxamide
CID 134062227

Frequently Asked Questions

What is the IUPAC name of N-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide?
The IUPAC name of N-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide (CID 168607187) is N-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide.
What is the SMILES notation for N-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide?
The canonical SMILES for N-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide is CCCNS(=O)(=O)c1ccc(NC(C#N)=C(C#N)C#N)cc1.
What is the InChIKey of N-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide?
The InChIKey is SDLYPTQWXDDONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c1-2-7-18-22(20,21)13-5-3-12(4-6-13)19-14(10-17)11(8-15)9-16/h3-6,18-19H,2,7H2,1H3.
What are the key properties of N-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide?
N-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide has a molecular weight of 315.36 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide is sourced from PubChem (CID 168607187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).