N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide

C17H16BrNO2S — CID 154710736

IUPACN-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide
SMILESC#CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1Br
InChIInChI=1S/C17H16BrNO2S/c1-3-6-17(15-7-4-5-8-16(15)18)19-22(20,21)14-11-9-13(2)10-12-14/h1,4-5,7-12,17,19H,6H2,2H3/t17-/m1/s1
InChIKeyGTSNEEYLYCAQAT-QGZVFWFLSA-N
MW378.29 g/mol
LogP3.80
Rot. Bonds5

About N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide

N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide (PubChem CID 154710736) has the molecular formula C17H16BrNO2S and a molecular weight of 378.29 g/mol. Its IUPAC name is N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide
PubChem CID154710736
Molecular FormulaC17H16BrNO2S
Molecular Weight378.29 g/mol
Exact Mass377.01
IUPAC NameN-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide
SMILESC#CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1Br
InChIInChI=1S/C17H16BrNO2S/c1-3-6-17(15-7-4-5-8-16(15)18)19-22(20,21)14-11-9-13(2)10-12-14/h1,4-5,7-12,17,19H,6H2,2H3/t17-/m1/s1
InChIKeyGTSNEEYLYCAQAT-QGZVFWFLSA-N
XLogP3.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-bromophenyl)-2-hydroxyethyl]-4-methylbenzenesulfonamide
CID 171590028
4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide
CID 86604885
1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine
CID 62234979
(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
CID 10978432
N-but-3-yn-2-yl-4-methylbenzenesulfonamide
CID 101246920
N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 135070993
1-bromo-2-[1-(4-methylphenyl)sulfonylethyl]benzene
CID 10903898
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide
CID 115650520
4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide
CID 78142014
4-amino-N-[1-(2-bromophenyl)ethyl]benzenesulfonamide
CID 61111771
N-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
CID 122392271

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide (CID 154710736) is N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide is C#CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1Br.
What is the InChIKey of N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is GTSNEEYLYCAQAT-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16BrNO2S/c1-3-6-17(15-7-4-5-8-16(15)18)19-22(20,21)14-11-9-13(2)10-12-14/h1,4-5,7-12,17,19H,6H2,2H3/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide?
N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 378.29 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 154710736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).