N-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide

C20H19BrN2O2S — CID 95788581

IUPACN-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide
SMILESCCN([C@@H](c1ccc(Br)cc1)c1cccnc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19BrN2O2S/c1-2-23(26(24,25)19-8-4-3-5-9-19)20(17-7-6-14-22-15-17)16-10-12-18(21)13-11-16/h3-15,20H,2H2,1H3/t20-/m0/s1
InChIKeySZJJKOFKIZUJLS-FQEVSTJZSA-N
MW431.36 g/mol
LogP4.64
Rot. Bonds6

About N-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide

N-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide (PubChem CID 95788581) has the molecular formula C20H19BrN2O2S and a molecular weight of 431.36 g/mol. Its IUPAC name is N-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide
PubChem CID95788581
Molecular FormulaC20H19BrN2O2S
Molecular Weight431.36 g/mol
Exact Mass430.04
IUPAC NameN-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide
SMILESCCN([C@@H](c1ccc(Br)cc1)c1cccnc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19BrN2O2S/c1-2-23(26(24,25)19-8-4-3-5-9-19)20(17-7-6-14-22-15-17)16-10-12-18(21)13-11-16/h3-15,20H,2H2,1H3/t20-/m0/s1
InChIKeySZJJKOFKIZUJLS-FQEVSTJZSA-N
XLogP4.64
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[ethyl-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate
CID 95788575
methyl 3-[ethyl-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]sulfamoyl]benzoate
CID 95788580
N-[(S)-(3,5-dimethylphenyl)-pyridin-3-ylmethyl]-N-ethylmethanesulfonamide
CID 96563370
N-ethyl-N-[(1S)-1-(3-hydroxyphenyl)ethyl]pyridine-3-sulfonamide
CID 97099113
4-bromo-N-[(4-fluorophenyl)-phenylmethyl]-N-methylbenzenesulfonamide
CID 138999298
N-[1-(4-bromophenyl)ethyl]-N-methylbenzenesulfonamide
CID 102147308
4-(4-bromophenyl)-4-pyridin-3-ylbutan-2-amine
CID 70611529
5-bromo-4-cyano-N-ethyl-2-fluoro-N-[(1R)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 124735617
N-[(4-bromophenyl)-pyridin-3-ylmethyl]propan-1-amine
CID 43494512
(R)-(4-bromophenyl)-pyridin-3-ylmethanamine
CID 42137795
1-(4-bromophenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 79690838
N-[(2S)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]ethanesulfonamide
CID 9153010

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide?
The IUPAC name of N-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide (CID 95788581) is N-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for N-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for N-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide is CCN([C@@H](c1ccc(Br)cc1)c1cccnc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide?
The InChIKey is SZJJKOFKIZUJLS-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19BrN2O2S/c1-2-23(26(24,25)19-8-4-3-5-9-19)20(17-7-6-14-22-15-17)16-10-12-18(21)13-11-16/h3-15,20H,2H2,1H3/t20-/m0/s1.
What are the key properties of N-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide?
N-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide has a molecular weight of 431.36 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-bromophenyl)-pyridin-3-ylmethyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 95788581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).