3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide

C14H23FN2O3S — CID 63288634

IUPAC3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCO)S(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C14H23FN2O3S/c1-3-12(4-2)17(7-8-18)21(19,20)13-5-6-14(15)11(9-13)10-16/h5-6,9,12,18H,3-4,7-8,10,16H2,1-2H3
InChIKeyMBUIQGRLLVHJOW-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.46
Rot. Bonds8

About 3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide

3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide (PubChem CID 63288634) has the molecular formula C14H23FN2O3S and a molecular weight of 318.41 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
PubChem CID63288634
Molecular FormulaC14H23FN2O3S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC Name3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCO)S(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C14H23FN2O3S/c1-3-12(4-2)17(7-8-18)21(19,20)13-5-6-14(15)11(9-13)10-16/h5-6,9,12,18H,3-4,7-8,10,16H2,1-2H3
InChIKeyMBUIQGRLLVHJOW-UHFFFAOYSA-N
XLogP1.46
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide
CID 63288066
3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 54999331
3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82948850
3-(aminomethyl)-4-fluoro-N-methyl-N-propylbenzenesulfonamide
CID 63287989
3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 107343425
4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 55208489
N-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 55243728
2-fluoro-N-(2-hydroxyethyl)-N-pentan-3-yl-5-(trifluoromethyl)benzenesulfonamide
CID 75471853
3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 63288206
2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 63288245
N-(2-aminoethyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide
CID 63764894
3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667293

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide (CID 63288634) is 3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(CCO)S(=O)(=O)c1ccc(F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is MBUIQGRLLVHJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O3S/c1-3-12(4-2)17(7-8-18)21(19,20)13-5-6-14(15)11(9-13)10-16/h5-6,9,12,18H,3-4,7-8,10,16H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide?
3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 318.41 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 63288634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).