3-acetyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzenesulfonamide

C21H27NO5S — CID 51940607

IUPAC3-acetyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzenesulfonamide
SMILESCOc1cc([C@@H](C)NS(=O)(=O)c2cccc(C(C)=O)c2)ccc1OCC(C)C
InChIInChI=1S/C21H27NO5S/c1-14(2)13-27-20-10-9-17(12-21(20)26-5)15(3)22-28(24,25)19-8-6-7-18(11-19)16(4)23/h6-12,14-15,22H,13H2,1-5H3/t15-/m1/s1
InChIKeyYMHTUDOUQBIMNH-OAHLLOKOSA-N
MW405.52 g/mol
LogP3.97
Rot. Bonds9

About 3-acetyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzenesulfonamide

3-acetyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzenesulfonamide (PubChem CID 51940607) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-acetyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzenesulfonamide
PubChem CID51940607
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name3-acetyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzenesulfonamide
SMILESCOc1cc([C@@H](C)NS(=O)(=O)c2cccc(C(C)=O)c2)ccc1OCC(C)C
InChIInChI=1S/C21H27NO5S/c1-14(2)13-27-20-10-9-17(12-21(20)26-5)15(3)22-28(24,25)19-8-6-7-18(11-19)16(4)23/h6-12,14-15,22H,13H2,1-5H3/t15-/m1/s1
InChIKeyYMHTUDOUQBIMNH-OAHLLOKOSA-N
XLogP3.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyl-N-(2-methylpropoxy)benzenesulfonamide
CID 82715915
N-[5-[[(1S)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 28557971
3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
CID 34112734
3-amino-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzamide;hydrochloride
CID 119732117
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 46778206
3-amino-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]propanamide
CID 119294135
(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29276801
3-acetyl-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 62732947
N-[3-chloro-4-(2-methylpropoxy)phenyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 46600294
(2S)-2-amino-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-3,3-dimethylbutanamide
CID 119732110
3-acetyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 17435348
4-acetamido-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzamide
CID 51940490

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzenesulfonamide (CID 51940607) is 3-acetyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzenesulfonamide is COc1cc([C@@H](C)NS(=O)(=O)c2cccc(C(C)=O)c2)ccc1OCC(C)C.
What is the InChIKey of 3-acetyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzenesulfonamide?
The InChIKey is YMHTUDOUQBIMNH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-14(2)13-27-20-10-9-17(12-21(20)26-5)15(3)22-28(24,25)19-8-6-7-18(11-19)16(4)23/h6-12,14-15,22H,13H2,1-5H3/t15-/m1/s1.
What are the key properties of 3-acetyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzenesulfonamide?
3-acetyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzenesulfonamide has a molecular weight of 405.52 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 51940607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).