N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide

C18H23NO2S — CID 2697049

IUPACN-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide
SMILESCC[C@H](C)c1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H23NO2S/c1-5-13(2)16-7-9-17(10-8-16)19-22(20,21)18-11-6-14(3)15(4)12-18/h6-13,19H,5H2,1-4H3/t13-/m0/s1
InChIKeyNTFTTWTZJIHUQC-ZDUSSCGKSA-N
MW317.45 g/mol
LogP4.62
Rot. Bonds5

About N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide

N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 2697049) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide
PubChem CID2697049
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC NameN-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide
SMILESCC[C@H](C)c1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H23NO2S/c1-5-13(2)16-7-9-17(10-8-16)19-22(20,21)18-11-6-14(3)15(4)12-18/h6-13,19H,5H2,1-4H3/t13-/m0/s1
InChIKeyNTFTTWTZJIHUQC-ZDUSSCGKSA-N
XLogP4.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[(2R)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 2697047
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
4-butan-2-yl-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 22774481
4-butan-2-yl-N-[4-(methylsulfamoyl)phenyl]benzenesulfonamide
CID 17388091
5-[[4-[(2R)-butan-2-yl]phenyl]sulfonylamino]-N,2-dimethylbenzenesulfonamide
CID 8519720
3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide
CID 2697059
4-[(2S)-butan-2-yl]-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 2524649
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763
N-(4-chlorophenyl)-3,4-dimethylbenzenesulfonamide
CID 7985042
N-[4-(diethylsulfamoyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 2696950
4-butan-2-yl-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 22202165
N-[4-(chloromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 65031273

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide (CID 2697049) is N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide is CC[C@H](C)c1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is NTFTTWTZJIHUQC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-5-13(2)16-7-9-17(10-8-16)19-22(20,21)18-11-6-14(3)15(4)12-18/h6-13,19H,5H2,1-4H3/t13-/m0/s1.
What are the key properties of N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide?
N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 317.45 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 2697049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).