N-[(2S,3R,4R)-3-ethynyl-4-hydroxy-5-methyl-1-phenylhexan-2-yl]-4-methoxy-2,3,5-trimethylbenzenesulfonamide

C25H33NO4S — CID 101069720

IUPACN-[(2S,3R,4R)-3-ethynyl-4-hydroxy-5-methyl-1-phenylhexan-2-yl]-4-methoxy-2,3,5-trimethylbenzenesulfonamide
SMILESC#C[C@H]([C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)c(OC)c(C)c1C)[C@H](O)C(C)C
InChIInChI=1S/C25H33NO4S/c1-8-21(24(27)16(2)3)22(15-20-12-10-9-11-13-20)26-31(28,29)23-14-17(4)25(30-7)19(6)18(23)5/h1,9-14,16,21-22,24,26-27H,15H2,2-7H3/t21-,22+,24-/m1/s1
InChIKeySIUTVCMDAVVOJI-AOHZBQACSA-N
MW443.61 g/mol
LogP3.78
Rot. Bonds9

About N-[(2S,3R,4R)-3-ethynyl-4-hydroxy-5-methyl-1-phenylhexan-2-yl]-4-methoxy-2,3,5-trimethylbenzenesulfonamide

N-[(2S,3R,4R)-3-ethynyl-4-hydroxy-5-methyl-1-phenylhexan-2-yl]-4-methoxy-2,3,5-trimethylbenzenesulfonamide (PubChem CID 101069720) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is N-[(2S,3R,4R)-3-ethynyl-4-hydroxy-5-methyl-1-phenylhexan-2-yl]-4-methoxy-2,3,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,4R)-3-ethynyl-4-hydroxy-5-methyl-1-phenylhexan-2-yl]-4-methoxy-2,3,5-trimethylbenzenesulfonamide
PubChem CID101069720
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC NameN-[(2S,3R,4R)-3-ethynyl-4-hydroxy-5-methyl-1-phenylhexan-2-yl]-4-methoxy-2,3,5-trimethylbenzenesulfonamide
SMILESC#C[C@H]([C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)c(OC)c(C)c1C)[C@H](O)C(C)C
InChIInChI=1S/C25H33NO4S/c1-8-21(24(27)16(2)3)22(15-20-12-10-9-11-13-20)26-31(28,29)23-14-17(4)25(30-7)19(6)18(23)5/h1,9-14,16,21-22,24,26-27H,15H2,2-7H3/t21-,22+,24-/m1/s1
InChIKeySIUTVCMDAVVOJI-AOHZBQACSA-N
XLogP3.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide
CID 134884064
N-(1-hydroxy-3-methylbutan-2-yl)-2-methylbenzenesulfonamide
CID 79023963
2,5-dimethoxy-4-methyl-N-(1-phenylbutan-2-yl)benzenesulfonamide
CID 19132718
N-(1-hydroxy-3-phenylpropan-2-yl)-2-methoxy-5-methylbenzenesulfonamide
CID 110673571
N-tert-butyl-2-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891174
N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 73191893
4-ethoxy-N-(1-hydroxy-3-phenylpropan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 110673589
N-benzhydryl-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 100668632
2-methoxy-4,5-dimethyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 40921810
4-methoxy-3,5-dimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 112822925
[(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 76764403
4-methoxy-2,3,5-trimethyl-N-(2-methyl-4-pyridinyl)benzenesulfonamide
CID 110758398

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R)-3-ethynyl-4-hydroxy-5-methyl-1-phenylhexan-2-yl]-4-methoxy-2,3,5-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S,3R,4R)-3-ethynyl-4-hydroxy-5-methyl-1-phenylhexan-2-yl]-4-methoxy-2,3,5-trimethylbenzenesulfonamide (CID 101069720) is N-[(2S,3R,4R)-3-ethynyl-4-hydroxy-5-methyl-1-phenylhexan-2-yl]-4-methoxy-2,3,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3R,4R)-3-ethynyl-4-hydroxy-5-methyl-1-phenylhexan-2-yl]-4-methoxy-2,3,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3R,4R)-3-ethynyl-4-hydroxy-5-methyl-1-phenylhexan-2-yl]-4-methoxy-2,3,5-trimethylbenzenesulfonamide is C#C[C@H]([C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)c(OC)c(C)c1C)[C@H](O)C(C)C.
What is the InChIKey of N-[(2S,3R,4R)-3-ethynyl-4-hydroxy-5-methyl-1-phenylhexan-2-yl]-4-methoxy-2,3,5-trimethylbenzenesulfonamide?
The InChIKey is SIUTVCMDAVVOJI-AOHZBQACSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-8-21(24(27)16(2)3)22(15-20-12-10-9-11-13-20)26-31(28,29)23-14-17(4)25(30-7)19(6)18(23)5/h1,9-14,16,21-22,24,26-27H,15H2,2-7H3/t21-,22+,24-/m1/s1.
What are the key properties of N-[(2S,3R,4R)-3-ethynyl-4-hydroxy-5-methyl-1-phenylhexan-2-yl]-4-methoxy-2,3,5-trimethylbenzenesulfonamide?
N-[(2S,3R,4R)-3-ethynyl-4-hydroxy-5-methyl-1-phenylhexan-2-yl]-4-methoxy-2,3,5-trimethylbenzenesulfonamide has a molecular weight of 443.61 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R)-3-ethynyl-4-hydroxy-5-methyl-1-phenylhexan-2-yl]-4-methoxy-2,3,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 101069720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).