3-tert-butylbenzamide;1-tert-butyl-3-methoxybenzene;nonakis(1-tert-butyl-3-methylbenzene);hexakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methylsulfanylbenzene;1-tert-butyl-3-methylsulfonylbenzene;N-(3-tert-butylphenyl)acetamide;N-(3-tert-butylphenyl)methanesulfonamide;4-(3-tert-butylphenyl)morpholine

C246H358N4O8S3 — CID 158353000

IUPAC3-tert-butylbenzamide;1-tert-butyl-3-methoxybenzene;nonakis(1-tert-butyl-3-methylbenzene);hexakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methylsulfanylbenzene;1-tert-butyl-3-methylsulfonylbenzene;N-(3-tert-butylphenyl)acetamide;N-(3-tert-butylphenyl)methanesulfonamide;4-(3-tert-butylphenyl)morpholine
SMILESCC(=O)Nc1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(N2CCOCC2)c1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)(C)c1cccc(S(C)(=O)=O)c1.COc1cccc(C(C)(C)C)c1.CSc1cccc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C14H21NO.C12H17NO.C11H17NO2S.C11H15NO.C11H16O2S.C11H16O.C11H16S.15C11H16/c1-14(2,3)12-5-4-6-13(11-12)15-7-9-16-10-8-15;1-9(14)13-11-7-5-6-10(8-11)12(2,3)4;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-6-5-7-10(8-9)14(4,12)13;2*1-11(2,3)9-6-5-7-10(8-9)12-4;6*1-9-5-7-10(8-6-9)11(2,3)4;9*1-9-6-5-7-10(8-9)11(2,3)4/h4-6,11H,7-10H2,1-3H3;5-8H,1-4H3,(H,13,14);5-8,12H,1-4H3;4-7H,1-3H3,(H2,12,13);5-8H,1-4H3;2*5-8H,1-4H3;15*5-8H,1-4H3
InChIKeyGSNSHMQUIBHABD-UHFFFAOYSA-N
MW3595.79 g/mol
LogP68.68
Rot. Bonds8

About 3-tert-butylbenzamide;1-tert-butyl-3-methoxybenzene;nonakis(1-tert-butyl-3-methylbenzene);hexakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methylsulfanylbenzene;1-tert-butyl-3-methylsulfonylbenzene;N-(3-tert-butylphenyl)acetamide;N-(3-tert-butylphenyl)methanesulfonamide;4-(3-tert-butylphenyl)morpholine

3-tert-butylbenzamide;1-tert-butyl-3-methoxybenzene;nonakis(1-tert-butyl-3-methylbenzene);hexakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methylsulfanylbenzene;1-tert-butyl-3-methylsulfonylbenzene;N-(3-tert-butylphenyl)acetamide;N-(3-tert-butylphenyl)methanesulfonamide;4-(3-tert-butylphenyl)morpholine (PubChem CID 158353000) has the molecular formula C246H358N4O8S3 and a molecular weight of 3595.79 g/mol. Its IUPAC name is 3-tert-butylbenzamide;1-tert-butyl-3-methoxybenzene;nonakis(1-tert-butyl-3-methylbenzene);hexakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methylsulfanylbenzene;1-tert-butyl-3-methylsulfonylbenzene;N-(3-tert-butylphenyl)acetamide;N-(3-tert-butylphenyl)methanesulfonamide;4-(3-tert-butylphenyl)morpholine.

Molecular Properties

Compound Name3-tert-butylbenzamide;1-tert-butyl-3-methoxybenzene;nonakis(1-tert-butyl-3-methylbenzene);hexakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methylsulfanylbenzene;1-tert-butyl-3-methylsulfonylbenzene;N-(3-tert-butylphenyl)acetamide;N-(3-tert-butylphenyl)methanesulfonamide;4-(3-tert-butylphenyl)morpholine
PubChem CID158353000
Molecular FormulaC246H358N4O8S3
Molecular Weight3595.79 g/mol
Exact Mass3592.69
IUPAC Name3-tert-butylbenzamide;1-tert-butyl-3-methoxybenzene;nonakis(1-tert-butyl-3-methylbenzene);hexakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methylsulfanylbenzene;1-tert-butyl-3-methylsulfonylbenzene;N-(3-tert-butylphenyl)acetamide;N-(3-tert-butylphenyl)methanesulfonamide;4-(3-tert-butylphenyl)morpholine
SMILESCC(=O)Nc1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(N2CCOCC2)c1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)(C)c1cccc(S(C)(=O)=O)c1.COc1cccc(C(C)(C)C)c1.CSc1cccc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C14H21NO.C12H17NO.C11H17NO2S.C11H15NO.C11H16O2S.C11H16O.C11H16S.15C11H16/c1-14(2,3)12-5-4-6-13(11-12)15-7-9-16-10-8-15;1-9(14)13-11-7-5-6-10(8-11)12(2,3)4;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-6-5-7-10(8-9)14(4,12)13;2*1-11(2,3)9-6-5-7-10(8-9)12-4;6*1-9-5-7-10(8-6-9)11(2,3)4;9*1-9-6-5-7-10(8-9)11(2,3)4/h4-6,11H,7-10H2,1-3H3;5-8H,1-4H3,(H,13,14);5-8,12H,1-4H3;4-7H,1-3H3,(H2,12,13);5-8H,1-4H3;2*5-8H,1-4H3;15*5-8H,1-4H3
InChIKeyGSNSHMQUIBHABD-UHFFFAOYSA-N
XLogP68.68
TPSA174.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms261
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003595.79
LogP ≤ 568.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-tert-butylbenzamide;1-tert-butyl-3-methoxybenzene;nonakis(1-tert-butyl-3-methylbenzene);hexakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methylsulfanylbenzene;1-tert-butyl-3-methylsulfonylbenzene;N-(3-tert-butylphenyl)acetamide;N-(3-tert-butylphenyl)methanesulfonamide;4-(3-tert-butylphenyl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbenzamide;1-tert-butyl-3-methoxybenzene;nonakis(1-tert-butyl-3-methylbenzene);hexakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methylsulfanylbenzene;1-tert-butyl-3-methylsulfonylbenzene;N-(3-tert-butylphenyl)acetamide;N-(3-tert-butylphenyl)methanesulfonamide;4-(3-tert-butylphenyl)morpholine?
The IUPAC name of 3-tert-butylbenzamide;1-tert-butyl-3-methoxybenzene;nonakis(1-tert-butyl-3-methylbenzene);hexakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methylsulfanylbenzene;1-tert-butyl-3-methylsulfonylbenzene;N-(3-tert-butylphenyl)acetamide;N-(3-tert-butylphenyl)methanesulfonamide;4-(3-tert-butylphenyl)morpholine (CID 158353000) is 3-tert-butylbenzamide;1-tert-butyl-3-methoxybenzene;nonakis(1-tert-butyl-3-methylbenzene);hexakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methylsulfanylbenzene;1-tert-butyl-3-methylsulfonylbenzene;N-(3-tert-butylphenyl)acetamide;N-(3-tert-butylphenyl)methanesulfonamide;4-(3-tert-butylphenyl)morpholine.
What is the SMILES notation for 3-tert-butylbenzamide;1-tert-butyl-3-methoxybenzene;nonakis(1-tert-butyl-3-methylbenzene);hexakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methylsulfanylbenzene;1-tert-butyl-3-methylsulfonylbenzene;N-(3-tert-butylphenyl)acetamide;N-(3-tert-butylphenyl)methanesulfonamide;4-(3-tert-butylphenyl)morpholine?
The canonical SMILES for 3-tert-butylbenzamide;1-tert-butyl-3-methoxybenzene;nonakis(1-tert-butyl-3-methylbenzene);hexakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methylsulfanylbenzene;1-tert-butyl-3-methylsulfonylbenzene;N-(3-tert-butylphenyl)acetamide;N-(3-tert-butylphenyl)methanesulfonamide;4-(3-tert-butylphenyl)morpholine is CC(=O)Nc1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(N2CCOCC2)c1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)(C)c1cccc(S(C)(=O)=O)c1.COc1cccc(C(C)(C)C)c1.CSc1cccc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butylbenzamide;1-tert-butyl-3-methoxybenzene;nonakis(1-tert-butyl-3-methylbenzene);hexakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methylsulfanylbenzene;1-tert-butyl-3-methylsulfonylbenzene;N-(3-tert-butylphenyl)acetamide;N-(3-tert-butylphenyl)methanesulfonamide;4-(3-tert-butylphenyl)morpholine?
The InChIKey is GSNSHMQUIBHABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C12H17NO.C11H17NO2S.C11H15NO.C11H16O2S.C11H16O.C11H16S.15C11H16/c1-14(2,3)12-5-4-6-13(11-12)15-7-9-16-10-8-15;1-9(14)13-11-7-5-6-10(8-11)12(2,3)4;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-6-5-7-10(8-9)14(4,12)13;2*1-11(2,3)9-6-5-7-10(8-9)12-4;6*1-9-5-7-10(8-6-9)11(2,3)4;9*1-9-6-5-7-10(8-9)11(2,3)4/h4-6,11H,7-10H2,1-3H3;5-8H,1-4H3,(H,13,14);5-8,12H,1-4H3;4-7H,1-3H3,(H2,12,13);5-8H,1-4H3;2*5-8H,1-4H3;15*5-8H,1-4H3.
What are the key properties of 3-tert-butylbenzamide;1-tert-butyl-3-methoxybenzene;nonakis(1-tert-butyl-3-methylbenzene);hexakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methylsulfanylbenzene;1-tert-butyl-3-methylsulfonylbenzene;N-(3-tert-butylphenyl)acetamide;N-(3-tert-butylphenyl)methanesulfonamide;4-(3-tert-butylphenyl)morpholine?
3-tert-butylbenzamide;1-tert-butyl-3-methoxybenzene;nonakis(1-tert-butyl-3-methylbenzene);hexakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methylsulfanylbenzene;1-tert-butyl-3-methylsulfonylbenzene;N-(3-tert-butylphenyl)acetamide;N-(3-tert-butylphenyl)methanesulfonamide;4-(3-tert-butylphenyl)morpholine has a molecular weight of 3595.79 g/mol, XLogP of 68.68, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbenzamide;1-tert-butyl-3-methoxybenzene;nonakis(1-tert-butyl-3-methylbenzene);hexakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methylsulfanylbenzene;1-tert-butyl-3-methylsulfonylbenzene;N-(3-tert-butylphenyl)acetamide;N-(3-tert-butylphenyl)methanesulfonamide;4-(3-tert-butylphenyl)morpholine is sourced from PubChem (CID 158353000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).