3-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride

C13H18FNO4S2 — CID 114791530

IUPAC3-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride
SMILESCC(C)N(CC1CC1)S(=O)(=O)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C13H18FNO4S2/c1-10(2)15(9-11-6-7-11)21(18,19)13-5-3-4-12(8-13)20(14,16)17/h3-5,8,10-11H,6-7,9H2,1-2H3
InChIKeyHQPFRRHYSTUHTG-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.15
Rot. Bonds6

About 3-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride

3-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride (PubChem CID 114791530) has the molecular formula C13H18FNO4S2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 3-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride
PubChem CID114791530
Molecular FormulaC13H18FNO4S2
Molecular Weight335.42 g/mol
Exact Mass335.07
IUPAC Name3-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride
SMILESCC(C)N(CC1CC1)S(=O)(=O)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C13H18FNO4S2/c1-10(2)15(9-11-6-7-11)21(18,19)13-5-3-4-12(8-13)20(14,16)17/h3-5,8,10-11H,6-7,9H2,1-2H3
InChIKeyHQPFRRHYSTUHTG-UHFFFAOYSA-N
XLogP2.15
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride
CID 114791532
4-amino-N-(cyclopropylmethyl)-N-propan-2-ylbenzenesulfonamide
CID 55001042
3-[cyclopropyl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791269
3-amino-N-(cyclopropylmethyl)-5-methyl-N-propan-2-ylbenzenesulfonamide
CID 55001335
3-(dimethylsulfamoyl)benzenesulfonyl fluoride
CID 114791207
3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide
CID 81427421
4-(3-chloropropyl)-N-(cyclopropylmethyl)-N-propan-2-ylbenzenesulfonamide
CID 62924163
N-(piperidin-3-ylmethyl)-N-propan-2-ylbenzenesulfonamide
CID 106630983
3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791453
3-[butyl(cyclopropyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791465
4-bromo-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzenesulfonamide
CID 79701262
N-(cyclopropylmethyl)-2-hydrazinyl-N-propan-2-ylbenzenesulfonamide
CID 55000451

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride (CID 114791530) is 3-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride is CC(C)N(CC1CC1)S(=O)(=O)c1cccc(S(=O)(=O)F)c1.
What is the InChIKey of 3-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride?
The InChIKey is HQPFRRHYSTUHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S2/c1-10(2)15(9-11-6-7-11)21(18,19)13-5-3-4-12(8-13)20(14,16)17/h3-5,8,10-11H,6-7,9H2,1-2H3.
What are the key properties of 3-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride?
3-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride has a molecular weight of 335.42 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 114791530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).