2-methyl-4-[4-[3-methyl-4-(4-methylpent-1-ynyl)phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylbutanamide

C25H35NO3S — CID 153142459

IUPAC2-methyl-4-[4-[3-methyl-4-(4-methylpent-1-ynyl)phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylbutanamide
SMILESCc1cc(C2=CCC(CCC(C)(C(N)=O)S(C)(=O)=O)CC2)ccc1C#CCC(C)C
InChIInChI=1S/C25H35NO3S/c1-18(2)7-6-8-21-13-14-23(17-19(21)3)22-11-9-20(10-12-22)15-16-25(4,24(26)27)30(5,28)29/h11,13-14,17-18,20H,7,9-10,12,15-16H2,1-5H3,(H2,26,27)
InChIKeyVYWRCNRTQSHREL-UHFFFAOYSA-N
MW429.63 g/mol
LogP4.64
Rot. Bonds7

About 2-methyl-4-[4-[3-methyl-4-(4-methylpent-1-ynyl)phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylbutanamide

2-methyl-4-[4-[3-methyl-4-(4-methylpent-1-ynyl)phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylbutanamide (PubChem CID 153142459) has the molecular formula C25H35NO3S and a molecular weight of 429.63 g/mol. Its IUPAC name is 2-methyl-4-[4-[3-methyl-4-(4-methylpent-1-ynyl)phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-methyl-4-[4-[3-methyl-4-(4-methylpent-1-ynyl)phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylbutanamide
PubChem CID153142459
Molecular FormulaC25H35NO3S
Molecular Weight429.63 g/mol
Exact Mass429.23
IUPAC Name2-methyl-4-[4-[3-methyl-4-(4-methylpent-1-ynyl)phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylbutanamide
SMILESCc1cc(C2=CCC(CCC(C)(C(N)=O)S(C)(=O)=O)CC2)ccc1C#CCC(C)C
InChIInChI=1S/C25H35NO3S/c1-18(2)7-6-8-21-13-14-23(17-19(21)3)22-11-9-20(10-12-22)15-16-25(4,24(26)27)30(5,28)29/h11,13-14,17-18,20H,7,9-10,12,15-16H2,1-5H3,(H2,26,27)
InChIKeyVYWRCNRTQSHREL-UHFFFAOYSA-N
XLogP4.64
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-Biphenyl-4-yl-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
CID 51355576
4-[4-(cyclohexen-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 88851073
N-hydroxy-2-methyl-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-2-methylsulfonylbutanamide
CID 90684270
4-[4-(2,3-dimethylphenyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90684273
4-[4-(3,4-dimethylphenyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90684275
4-[4-(4-fluorophenyl)-2-methylphenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90684289
(2R)-4-[4-(2-ethylphenyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 56950601
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-propan-2-ylphenyl)phenyl]butanamide
CID 56950604
N-hydroxy-2-methyl-4-(3-methylbiphenyl-4-yl)-2(methylsulfonyl)butanamide
CID 51355297
N-hydroxy-2-methyl-4-(3-methyl-4-phenylphenyl)-2-methylsulfonylbutanamide
CID 90684291
4-[4-(4-fluorophenyl)-3-methylphenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90684292
(2S)-4-biphenyl-4-yl-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
CID 56951254

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[3-methyl-4-(4-methylpent-1-ynyl)phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylbutanamide?
The IUPAC name of 2-methyl-4-[4-[3-methyl-4-(4-methylpent-1-ynyl)phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylbutanamide (CID 153142459) is 2-methyl-4-[4-[3-methyl-4-(4-methylpent-1-ynyl)phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylbutanamide.
What is the SMILES notation for 2-methyl-4-[4-[3-methyl-4-(4-methylpent-1-ynyl)phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylbutanamide?
The canonical SMILES for 2-methyl-4-[4-[3-methyl-4-(4-methylpent-1-ynyl)phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylbutanamide is Cc1cc(C2=CCC(CCC(C)(C(N)=O)S(C)(=O)=O)CC2)ccc1C#CCC(C)C.
What is the InChIKey of 2-methyl-4-[4-[3-methyl-4-(4-methylpent-1-ynyl)phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylbutanamide?
The InChIKey is VYWRCNRTQSHREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3S/c1-18(2)7-6-8-21-13-14-23(17-19(21)3)22-11-9-20(10-12-22)15-16-25(4,24(26)27)30(5,28)29/h11,13-14,17-18,20H,7,9-10,12,15-16H2,1-5H3,(H2,26,27).
What are the key properties of 2-methyl-4-[4-[3-methyl-4-(4-methylpent-1-ynyl)phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylbutanamide?
2-methyl-4-[4-[3-methyl-4-(4-methylpent-1-ynyl)phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylbutanamide has a molecular weight of 429.63 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[3-methyl-4-(4-methylpent-1-ynyl)phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylbutanamide is sourced from PubChem (CID 153142459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).