N-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide

C12H17FN2O4S2 — CID 61350717

IUPACN-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(F)c(S(=O)(=O)N(CCN)C2CC2)c1
InChIInChI=1S/C12H17FN2O4S2/c1-20(16,17)10-4-5-11(13)12(8-10)21(18,19)15(7-6-14)9-2-3-9/h4-5,8-9H,2-3,6-7,14H2,1H3
InChIKeyXIVPLYCVZQSHKC-UHFFFAOYSA-N
MW336.41 g/mol
LogP0.34
Rot. Bonds6

About N-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide

N-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide (PubChem CID 61350717) has the molecular formula C12H17FN2O4S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
PubChem CID61350717
Molecular FormulaC12H17FN2O4S2
Molecular Weight336.41 g/mol
Exact Mass336.06
IUPAC NameN-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(F)c(S(=O)(=O)N(CCN)C2CC2)c1
InChIInChI=1S/C12H17FN2O4S2/c1-20(16,17)10-4-5-11(13)12(8-10)21(18,19)15(7-6-14)9-2-3-9/h4-5,8-9H,2-3,6-7,14H2,1H3
InChIKeyXIVPLYCVZQSHKC-UHFFFAOYSA-N
XLogP0.34
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-N-cyclopropyl-3,4-difluorobenzenesulfonamide
CID 61350715
N-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 66183403
N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide
CID 43577516
N-cyclopropyl-2,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577623
N-(2-aminoethyl)-N-cyclohexyl-4-fluorobenzenesulfonamide
CID 28708327
3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluorobenzenesulfonamide
CID 63288985
2-fluoro-N-methyl-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide
CID 43571193
N-(2-aminoethyl)-N-cyclopentyl-4-methylbenzenesulfonamide
CID 63765049
N-(2-aminopropyl)-2-fluoro-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 63767352
N-cyclobutyl-2,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102675891
N-(3-aminopropyl)-N-cyclobutyl-3,4-difluorobenzenesulfonamide
CID 102874362
3-amino-N-cyclopropyl-2,4-difluoro-N-propylbenzenesulfonamide
CID 107343147

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide (CID 61350717) is N-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccc(F)c(S(=O)(=O)N(CCN)C2CC2)c1.
What is the InChIKey of N-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The InChIKey is XIVPLYCVZQSHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S2/c1-20(16,17)10-4-5-11(13)12(8-10)21(18,19)15(7-6-14)9-2-3-9/h4-5,8-9H,2-3,6-7,14H2,1H3.
What are the key properties of N-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide?
N-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide has a molecular weight of 336.41 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 61350717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).