4-bromo-N-[(2S,3S)-1-[4-(dimethylamino)phenoxy]-3-methylpentan-2-yl]benzenesulfonamide

C20H27BrN2O3S — CID 69330027

IUPAC4-bromo-N-[(2S,3S)-1-[4-(dimethylamino)phenoxy]-3-methylpentan-2-yl]benzenesulfonamide
SMILESCC[C@H](C)[C@@H](COc1ccc(N(C)C)cc1)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H27BrN2O3S/c1-5-15(2)20(14-26-18-10-8-17(9-11-18)23(3)4)22-27(24,25)19-12-6-16(21)7-13-19/h6-13,15,20,22H,5,14H2,1-4H3/t15-,20+/m0/s1
InChIKeyPQTFWBAHOOJTEL-MGPUTAFESA-N
MW455.42 g/mol
LogP4.29
Rot. Bonds9

About 4-bromo-N-[(2S,3S)-1-[4-(dimethylamino)phenoxy]-3-methylpentan-2-yl]benzenesulfonamide

4-bromo-N-[(2S,3S)-1-[4-(dimethylamino)phenoxy]-3-methylpentan-2-yl]benzenesulfonamide (PubChem CID 69330027) has the molecular formula C20H27BrN2O3S and a molecular weight of 455.42 g/mol. Its IUPAC name is 4-bromo-N-[(2S,3S)-1-[4-(dimethylamino)phenoxy]-3-methylpentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2S,3S)-1-[4-(dimethylamino)phenoxy]-3-methylpentan-2-yl]benzenesulfonamide
PubChem CID69330027
Molecular FormulaC20H27BrN2O3S
Molecular Weight455.42 g/mol
Exact Mass454.09
IUPAC Name4-bromo-N-[(2S,3S)-1-[4-(dimethylamino)phenoxy]-3-methylpentan-2-yl]benzenesulfonamide
SMILESCC[C@H](C)[C@@H](COc1ccc(N(C)C)cc1)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H27BrN2O3S/c1-5-15(2)20(14-26-18-10-8-17(9-11-18)23(3)4)22-27(24,25)19-12-6-16(21)7-13-19/h6-13,15,20,22H,5,14H2,1-4H3/t15-,20+/m0/s1
InChIKeyPQTFWBAHOOJTEL-MGPUTAFESA-N
XLogP4.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
N-(4-bromophenyl)-2-[4-[[(2R)-butan-2-yl]sulfamoyl]phenoxy]acetamide
CID 1287541
N-(4-bromophenyl)-4-(2-methylpropoxy)-N-[4-(2-methylpropoxy)phenyl]aniline
CID 90278077
4-[2-(methylamino)ethoxy]-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053680
2-[(4-bromophenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide
CID 4234140
4-bromo-N-[(2S,3S)-1-(2-hydroxy-4-methylsulfanylphenyl)-3-methylpentan-2-yl]benzenesulfonamide
CID 69466394
4-bromo-N-[(2S,3S)-1-hydroxy-1-(4-methoxyphenyl)-3-methylpentan-2-yl]benzenesulfonamide
CID 68543467
[(2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl] sulfate;hydron
CID 87650139
4-(2-aminoethoxy)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 106068700
4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide
CID 22204714
N-(1-hydroxypentan-3-yl)-4-(2-methylpropoxy)benzenesulfonamide
CID 115755254
(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1276265

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S,3S)-1-[4-(dimethylamino)phenoxy]-3-methylpentan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2S,3S)-1-[4-(dimethylamino)phenoxy]-3-methylpentan-2-yl]benzenesulfonamide (CID 69330027) is 4-bromo-N-[(2S,3S)-1-[4-(dimethylamino)phenoxy]-3-methylpentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2S,3S)-1-[4-(dimethylamino)phenoxy]-3-methylpentan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2S,3S)-1-[4-(dimethylamino)phenoxy]-3-methylpentan-2-yl]benzenesulfonamide is CC[C@H](C)[C@@H](COc1ccc(N(C)C)cc1)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2S,3S)-1-[4-(dimethylamino)phenoxy]-3-methylpentan-2-yl]benzenesulfonamide?
The InChIKey is PQTFWBAHOOJTEL-MGPUTAFESA-N. The full InChI is InChI=1S/C20H27BrN2O3S/c1-5-15(2)20(14-26-18-10-8-17(9-11-18)23(3)4)22-27(24,25)19-12-6-16(21)7-13-19/h6-13,15,20,22H,5,14H2,1-4H3/t15-,20+/m0/s1.
What are the key properties of 4-bromo-N-[(2S,3S)-1-[4-(dimethylamino)phenoxy]-3-methylpentan-2-yl]benzenesulfonamide?
4-bromo-N-[(2S,3S)-1-[4-(dimethylamino)phenoxy]-3-methylpentan-2-yl]benzenesulfonamide has a molecular weight of 455.42 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S,3S)-1-[4-(dimethylamino)phenoxy]-3-methylpentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 69330027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).