N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-[(3R)-2-oxoazepan-3-yl]ethanesulfonamide

C15H18BrF3N2O3S — CID 11719191

IUPACN-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-[(3R)-2-oxoazepan-3-yl]ethanesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1ccc(Br)cc1)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C15H18BrF3N2O3S/c16-12-6-4-11(5-7-12)9-21(25(23,24)10-15(17,18)19)13-3-1-2-8-20-14(13)22/h4-7,13H,1-3,8-10H2,(H,20,22)/t13-/m1/s1
InChIKeyKCVOJLRAAGFXQU-CYBMUJFWSA-N
MW443.29 g/mol
LogP2.81
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-[(3R)-2-oxoazepan-3-yl]ethanesulfonamide

N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-[(3R)-2-oxoazepan-3-yl]ethanesulfonamide (PubChem CID 11719191) has the molecular formula C15H18BrF3N2O3S and a molecular weight of 443.29 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-[(3R)-2-oxoazepan-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-[(3R)-2-oxoazepan-3-yl]ethanesulfonamide
PubChem CID11719191
Molecular FormulaC15H18BrF3N2O3S
Molecular Weight443.29 g/mol
Exact Mass442.02
IUPAC NameN-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-[(3R)-2-oxoazepan-3-yl]ethanesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1ccc(Br)cc1)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C15H18BrF3N2O3S/c16-12-6-4-11(5-7-12)9-21(25(23,24)10-15(17,18)19)13-3-1-2-8-20-14(13)22/h4-7,13H,1-3,8-10H2,(H,20,22)/t13-/m1/s1
InChIKeyKCVOJLRAAGFXQU-CYBMUJFWSA-N
XLogP2.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-[(3R)-2-oxoazepan-3-yl]ethanesulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-[(3R)-2-oxoazepan-3-yl]ethanesulfonamide (CID 11719191) is N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-[(3R)-2-oxoazepan-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-[(3R)-2-oxoazepan-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-[(3R)-2-oxoazepan-3-yl]ethanesulfonamide is O=C1NCCCC[C@H]1N(Cc1ccc(Br)cc1)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-[(3R)-2-oxoazepan-3-yl]ethanesulfonamide?
The InChIKey is KCVOJLRAAGFXQU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18BrF3N2O3S/c16-12-6-4-11(5-7-12)9-21(25(23,24)10-15(17,18)19)13-3-1-2-8-20-14(13)22/h4-7,13H,1-3,8-10H2,(H,20,22)/t13-/m1/s1.
What are the key properties of N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-[(3R)-2-oxoazepan-3-yl]ethanesulfonamide?
N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-[(3R)-2-oxoazepan-3-yl]ethanesulfonamide has a molecular weight of 443.29 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-[(3R)-2-oxoazepan-3-yl]ethanesulfonamide is sourced from PubChem (CID 11719191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).