4-(1-hydroxy-3-methylbutan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

C17H26N2O4S — CID 6098016

IUPAC4-(1-hydroxy-3-methylbutan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(C(CO)C(C)C)CC2)cc1
InChIInChI=1S/C17H26N2O4S/c1-13(2)16(12-20)19-11-10-18(9-8-17(19)21)24(22,23)15-6-4-14(3)5-7-15/h4-7,13,16,20H,8-12H2,1-3H3
InChIKeyHLMSMUDMONYZAI-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.23
Rot. Bonds5

About 4-(1-hydroxy-3-methylbutan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

4-(1-hydroxy-3-methylbutan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 6098016) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 4-(1-hydroxy-3-methylbutan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(1-hydroxy-3-methylbutan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID6098016
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name4-(1-hydroxy-3-methylbutan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(C(CO)C(C)C)CC2)cc1
InChIInChI=1S/C17H26N2O4S/c1-13(2)16(12-20)19-11-10-18(9-8-17(19)21)24(22,23)15-6-4-14(3)5-7-15/h4-7,13,16,20H,8-12H2,1-3H3
InChIKeyHLMSMUDMONYZAI-UHFFFAOYSA-N
XLogP1.23
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3-methylbutan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 4-(1-hydroxy-3-methylbutan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (CID 6098016) is 4-(1-hydroxy-3-methylbutan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(1-hydroxy-3-methylbutan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(1-hydroxy-3-methylbutan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(CO)C(C)C)CC2)cc1.
What is the InChIKey of 4-(1-hydroxy-3-methylbutan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is HLMSMUDMONYZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-13(2)16(12-20)19-11-10-18(9-8-17(19)21)24(22,23)15-6-4-14(3)5-7-15/h4-7,13,16,20H,8-12H2,1-3H3.
What are the key properties of 4-(1-hydroxy-3-methylbutan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
4-(1-hydroxy-3-methylbutan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 354.47 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3-methylbutan-2-yl)-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 6098016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).