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

C13H18FNO4S2 — CID 114791532

IUPAC4-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride
SMILESCC(C)N(CC1CC1)S(=O)(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C13H18FNO4S2/c1-10(2)15(9-11-3-4-11)21(18,19)13-7-5-12(6-8-13)20(14,16)17/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyXQLBDRYCDXMRLW-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.15
Rot. Bonds6

About 4-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride

4-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride (PubChem CID 114791532) has the molecular formula C13H18FNO4S2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 4-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride
PubChem CID114791532
Molecular FormulaC13H18FNO4S2
Molecular Weight335.42 g/mol
Exact Mass335.07
IUPAC Name4-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride
SMILESCC(C)N(CC1CC1)S(=O)(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C13H18FNO4S2/c1-10(2)15(9-11-3-4-11)21(18,19)13-7-5-12(6-8-13)20(14,16)17/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyXQLBDRYCDXMRLW-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

3-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride
CID 114791530
4-amino-N-(cyclopropylmethyl)-N-propan-2-ylbenzenesulfonamide
CID 55001042
4-(3-chloropropyl)-N-(cyclopropylmethyl)-N-propan-2-ylbenzenesulfonamide
CID 62924163
4-bromo-N-(piperidin-4-ylmethyl)-N-propan-2-ylbenzenesulfonamide
CID 79701262
4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791315
3-amino-N-(cyclopropylmethyl)-5-methyl-N-propan-2-ylbenzenesulfonamide
CID 55001335
4-[1-cyclopropylethyl(methyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791377
3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide
CID 81427421
N-(piperidin-3-ylmethyl)-N-propan-2-ylbenzenesulfonamide
CID 106630983
N-(cyclopropylmethyl)-2-hydrazinyl-N-propan-2-ylbenzenesulfonamide
CID 55000451
N-(cyclopropylmethyl)-N-propan-2-ylethanesulfonamide
CID 63738150
2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 62152236

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride (CID 114791532) is 4-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride is CC(C)N(CC1CC1)S(=O)(=O)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride?
The InChIKey is XQLBDRYCDXMRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S2/c1-10(2)15(9-11-3-4-11)21(18,19)13-7-5-12(6-8-13)20(14,16)17/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of 4-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride?
4-[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 4-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 114791532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).