2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide

C19H23BrFNO4S2 — CID 60568267

IUPAC2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide
SMILESCCCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br
InChIInChI=1S/C19H23BrFNO4S2/c1-3-4-5-12-22(14-15-6-8-16(21)9-7-15)28(25,26)19-13-17(27(2,23)24)10-11-18(19)20/h6-11,13H,3-5,12,14H2,1-2H3
InChIKeyPTUZQEZCDXNALS-UHFFFAOYSA-N
MW492.43 g/mol
LogP4.37
Rot. Bonds9

About 2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide

2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide (PubChem CID 60568267) has the molecular formula C19H23BrFNO4S2 and a molecular weight of 492.43 g/mol. Its IUPAC name is 2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide
PubChem CID60568267
Molecular FormulaC19H23BrFNO4S2
Molecular Weight492.43 g/mol
Exact Mass491.02
IUPAC Name2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide
SMILESCCCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br
InChIInChI=1S/C19H23BrFNO4S2/c1-3-4-5-12-22(14-15-6-8-16(21)9-7-15)28(25,26)19-13-17(27(2,23)24)10-11-18(19)20/h6-11,13H,3-5,12,14H2,1-2H3
InChIKeyPTUZQEZCDXNALS-UHFFFAOYSA-N
XLogP4.37
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide
CID 25472305
4-fluoro-N,N-dihexylbenzenesulfonamide
CID 3650162
2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide
CID 75471854
2-bromo-N,N-dimethyl-5-methylsulfonylbenzenesulfonamide
CID 47371602
4-bromo-3-fluoro-N-hexyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 103834154
ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate
CID 4185013
2-[ethyl-(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]acetamide
CID 103101779
N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide
CID 59350324
2-bromo-N-ethyl-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 115755345
ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate
CID 46371362
4-bromo-N-butyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 103833721
N-butyl-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 6422133

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide (CID 60568267) is 2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide is CCCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br.
What is the InChIKey of 2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide?
The InChIKey is PTUZQEZCDXNALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFNO4S2/c1-3-4-5-12-22(14-15-6-8-16(21)9-7-15)28(25,26)19-13-17(27(2,23)24)10-11-18(19)20/h6-11,13H,3-5,12,14H2,1-2H3.
What are the key properties of 2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide?
2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide has a molecular weight of 492.43 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide is sourced from PubChem (CID 60568267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).