2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide

C26H35N3O4S — CID 43054523

IUPAC2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)C(CC(C)C)NC(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C26H35N3O4S/c1-19(2)18-24(27-25(30)23-9-6-5-8-21(23)4)26(31)28-14-7-15-29(17-16-28)34(32,33)22-12-10-20(3)11-13-22/h5-6,8-13,19,24H,7,14-18H2,1-4H3,(H,27,30)
InChIKeyMVOULMXRVMEHCU-UHFFFAOYSA-N
MW485.65 g/mol
LogP3.37
Rot. Bonds7

About 2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide

2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide (PubChem CID 43054523) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide
PubChem CID43054523
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)C(CC(C)C)NC(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C26H35N3O4S/c1-19(2)18-24(27-25(30)23-9-6-5-8-21(23)4)26(31)28-14-7-15-29(17-16-28)34(32,33)22-12-10-20(3)11-13-22/h5-6,8-13,19,24H,7,14-18H2,1-4H3,(H,27,30)
InChIKeyMVOULMXRVMEHCU-UHFFFAOYSA-N
XLogP3.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide (CID 43054523) is 2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C(CC(C)C)NC(=O)c3ccccc3C)CC2)cc1.
What is the InChIKey of 2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide?
The InChIKey is MVOULMXRVMEHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-19(2)18-24(27-25(30)23-9-6-5-8-21(23)4)26(31)28-14-7-15-29(17-16-28)34(32,33)22-12-10-20(3)11-13-22/h5-6,8-13,19,24H,7,14-18H2,1-4H3,(H,27,30).
What are the key properties of 2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide?
2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide has a molecular weight of 485.65 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 43054523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).