4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C42H57BrN2O10S2 — CID 159202515

IUPAC4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCc1cc(-c2ccccc2)ccc1CCC(C)(C(=O)NOC1CCCCO1)S(C)(=O)=O.Cc1cc(Br)ccc1CCC(C)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C24H31NO5S.C18H26BrNO5S/c1-18-17-21(20-9-5-4-6-10-20)13-12-19(18)14-15-24(2,31(3,27)28)23(26)25-30-22-11-7-8-16-29-22;1-13-12-15(19)8-7-14(13)9-10-18(2,26(3,22)23)17(21)20-25-16-6-4-5-11-24-16/h4-6,9-10,12-13,17,22H,7-8,11,14-16H2,1-3H3,(H,25,26);7-8,12,16H,4-6,9-11H2,1-3H3,(H,20,21)
InChIKeyKPLWKMJWDVCYIH-UHFFFAOYSA-N
MW893.96 g/mol
LogP7.04
Rot. Bonds15

About 4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 159202515) has the molecular formula C42H57BrN2O10S2 and a molecular weight of 893.96 g/mol. Its IUPAC name is 4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

Compound Name4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
PubChem CID159202515
Molecular FormulaC42H57BrN2O10S2
Molecular Weight893.96 g/mol
Exact Mass892.26
IUPAC Name4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCc1cc(-c2ccccc2)ccc1CCC(C)(C(=O)NOC1CCCCO1)S(C)(=O)=O.Cc1cc(Br)ccc1CCC(C)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C24H31NO5S.C18H26BrNO5S/c1-18-17-21(20-9-5-4-6-10-20)13-12-19(18)14-15-24(2,31(3,27)28)23(26)25-30-22-11-7-8-16-29-22;1-13-12-15(19)8-7-14(13)9-10-18(2,26(3,22)23)17(21)20-25-16-6-4-5-11-24-16/h4-6,9-10,12-13,17,22H,7-8,11,14-16H2,1-3H3,(H,25,26);7-8,12,16H,4-6,9-11H2,1-3H3,(H,20,21)
InChIKeyKPLWKMJWDVCYIH-UHFFFAOYSA-N
XLogP7.04
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.96
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The IUPAC name of 4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 159202515) is 4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.
What is the SMILES notation for 4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for 4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is Cc1cc(-c2ccccc2)ccc1CCC(C)(C(=O)NOC1CCCCO1)S(C)(=O)=O.Cc1cc(Br)ccc1CCC(C)(C(=O)NOC1CCCCO1)S(C)(=O)=O.
What is the InChIKey of 4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The InChIKey is KPLWKMJWDVCYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S.C18H26BrNO5S/c1-18-17-21(20-9-5-4-6-10-20)13-12-19(18)14-15-24(2,31(3,27)28)23(26)25-30-22-11-7-8-16-29-22;1-13-12-15(19)8-7-14(13)9-10-18(2,26(3,22)23)17(21)20-25-16-6-4-5-11-24-16/h4-6,9-10,12-13,17,22H,7-8,11,14-16H2,1-3H3,(H,25,26);7-8,12,16H,4-6,9-11H2,1-3H3,(H,20,21).
What are the key properties of 4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 893.96 g/mol, XLogP of 7.04, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 159202515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).