4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride

C10H11FN2O4S2 — CID 126819584

IUPAC4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride
SMILESCCC(C#N)NS(=O)(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C10H11FN2O4S2/c1-2-8(7-12)13-19(16,17)10-5-3-9(4-6-10)18(11,14)15/h3-6,8,13H,2H2,1H3
InChIKeyNMSPBHKPWZRJNL-UHFFFAOYSA-N
MW306.34 g/mol
LogP0.93
Rot. Bonds5

About 4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride

4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride (PubChem CID 126819584) has the molecular formula C10H11FN2O4S2 and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride
PubChem CID126819584
Molecular FormulaC10H11FN2O4S2
Molecular Weight306.34 g/mol
Exact Mass306.01
IUPAC Name4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride
SMILESCCC(C#N)NS(=O)(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C10H11FN2O4S2/c1-2-8(7-12)13-19(16,17)10-5-3-9(4-6-10)18(11,14)15/h3-6,8,13H,2H2,1H3
InChIKeyNMSPBHKPWZRJNL-UHFFFAOYSA-N
XLogP0.93
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(pentan-3-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958116
3,4-dichloro-N-(1-cyanopropyl)benzenesulfonamide
CID 61123449
4-bromo-N-(1-cyanobutyl)benzenesulfonamide
CID 61123069
N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 61124056
4-(propan-2-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958107
5-cyano-N-(1-cyanopropyl)thiophene-2-sulfonamide
CID 106266730
N-(1-cyanobutyl)-4-nitrobenzenesulfonamide
CID 61122661
N-(1-cyanopropyl)-1H-pyrazole-5-sulfonamide
CID 102691097
N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112705154
4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958176
3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide
CID 61124058
N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123846

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride?
The IUPAC name of 4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride (CID 126819584) is 4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride?
The canonical SMILES for 4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride is CCC(C#N)NS(=O)(=O)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride?
The InChIKey is NMSPBHKPWZRJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O4S2/c1-2-8(7-12)13-19(16,17)10-5-3-9(4-6-10)18(11,14)15/h3-6,8,13H,2H2,1H3.
What are the key properties of 4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride?
4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride has a molecular weight of 306.34 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride is sourced from PubChem (CID 126819584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).