2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide

C14H22BrNO5S2 — CID 75471854

IUPAC2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCO)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br
InChIInChI=1S/C14H22BrNO5S2/c1-4-11(5-2)16(8-9-17)23(20,21)14-10-12(22(3,18)19)6-7-13(14)15/h6-7,10-11,17H,4-5,8-9H2,1-3H3
InChIKeyHAHSRPVPVRQZIY-UHFFFAOYSA-N
MW428.37 g/mol
LogP2.02
Rot. Bonds8

About 2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide

2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide (PubChem CID 75471854) has the molecular formula C14H22BrNO5S2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide
PubChem CID75471854
Molecular FormulaC14H22BrNO5S2
Molecular Weight428.37 g/mol
Exact Mass427.01
IUPAC Name2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCO)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br
InChIInChI=1S/C14H22BrNO5S2/c1-4-11(5-2)16(8-9-17)23(20,21)14-10-12(22(3,18)19)6-7-13(14)15/h6-7,10-11,17H,4-5,8-9H2,1-3H3
InChIKeyHAHSRPVPVRQZIY-UHFFFAOYSA-N
XLogP2.02
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 55208489
2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide
CID 63400840
2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide
CID 47371602
2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide
CID 60568267
3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 54999331
3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 107343425
3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 63288634
2-fluoro-N-(2-hydroxyethyl)-N-pentan-3-yl-5-(trifluoromethyl)benzenesulfonamide
CID 75471853
2-fluoro-N-methyl-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide
CID 43571193
2-bromo-N-cyclohexyl-N-ethyl-5-methylsulfonylbenzenesulfonamide
CID 60568415
2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 43574659
1-(2-bromo-4-methylsulfonylphenyl)propan-1-one
CID 174296719

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide (CID 75471854) is 2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(CCO)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br.
What is the InChIKey of 2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is HAHSRPVPVRQZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO5S2/c1-4-11(5-2)16(8-9-17)23(20,21)14-10-12(22(3,18)19)6-7-13(14)15/h6-7,10-11,17H,4-5,8-9H2,1-3H3.
What are the key properties of 2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide?
2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 428.37 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 75471854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).