5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-sulfonamide;methyl acetate

C27H41NO5S2 — CID 68625259

IUPAC5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-sulfonamide;methyl acetate
SMILESCCC(CC)(c1ccc(CCC(=O)C(C)(C)C)c(C)c1)c1cc(C)c(S(N)(=O)=O)s1.COC(C)=O
InChIInChI=1S/C24H35NO3S2.C3H6O2/c1-8-24(9-2,21-15-17(4)22(29-21)30(25,27)28)19-12-10-18(16(3)14-19)11-13-20(26)23(5,6)7;1-3(4)5-2/h10,12,14-15H,8-9,11,13H2,1-7H3,(H2,25,27,28);1-2H3
InChIKeySKMROBSVBMYGBG-UHFFFAOYSA-N
MW523.76 g/mol
LogP5.85
Rot. Bonds8

About 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-sulfonamide;methyl acetate

5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-sulfonamide;methyl acetate (PubChem CID 68625259) has the molecular formula C27H41NO5S2 and a molecular weight of 523.76 g/mol. Its IUPAC name is 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-sulfonamide;methyl acetate.

Molecular Properties

Compound Name5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-sulfonamide;methyl acetate
PubChem CID68625259
Molecular FormulaC27H41NO5S2
Molecular Weight523.76 g/mol
Exact Mass523.24
IUPAC Name5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-sulfonamide;methyl acetate
SMILESCCC(CC)(c1ccc(CCC(=O)C(C)(C)C)c(C)c1)c1cc(C)c(S(N)(=O)=O)s1.COC(C)=O
InChIInChI=1S/C24H35NO3S2.C3H6O2/c1-8-24(9-2,21-15-17(4)22(29-21)30(25,27)28)19-12-10-18(16(3)14-19)11-13-20(26)23(5,6)7;1-3(4)5-2/h10,12,14-15H,8-9,11,13H2,1-7H3,(H2,25,27,28);1-2H3
InChIKeySKMROBSVBMYGBG-UHFFFAOYSA-N
XLogP5.85
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.76
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate
CID 70994937
ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 10073243
3,3-dimethyl-1-[2-methyl-4-[3-[4-methyl-5-(methylsulfonylmethyl)thiophen-2-yl]pentan-3-yl]phenoxy]butan-2-one
CID 10073151
[4-[2-[5-(4,4-dimethyl-3-oxopentyl)-4-methylthiophen-2-yl]butan-2-yl]-2-methylphenyl] trifluoromethanesulfonate
CID 162579349
5-[3-[4-(3-hydroxy-3-methylpent-4-ynyl)-3-methylphenyl]pentan-3-yl]-N,N,3-trimethylthiophene-2-carboxamide
CID 10432553
3-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-methylamino]propanoic acid
CID 142836783
methyl 4-[3-[5-(3-hydroxy-3,4,4-trimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoate
CID 10321257
N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide
CID 142923456
2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide
CID 10025564
1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one
CID 64502669
ethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate
CID 174495941
methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 69333758

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-sulfonamide;methyl acetate?
The IUPAC name of 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-sulfonamide;methyl acetate (CID 68625259) is 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-sulfonamide;methyl acetate.
What is the SMILES notation for 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-sulfonamide;methyl acetate?
The canonical SMILES for 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-sulfonamide;methyl acetate is CCC(CC)(c1ccc(CCC(=O)C(C)(C)C)c(C)c1)c1cc(C)c(S(N)(=O)=O)s1.COC(C)=O.
What is the InChIKey of 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-sulfonamide;methyl acetate?
The InChIKey is SKMROBSVBMYGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3S2.C3H6O2/c1-8-24(9-2,21-15-17(4)22(29-21)30(25,27)28)19-12-10-18(16(3)14-19)11-13-20(26)23(5,6)7;1-3(4)5-2/h10,12,14-15H,8-9,11,13H2,1-7H3,(H2,25,27,28);1-2H3.
What are the key properties of 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-sulfonamide;methyl acetate?
5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-sulfonamide;methyl acetate has a molecular weight of 523.76 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-sulfonamide;methyl acetate is sourced from PubChem (CID 68625259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).