1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one

C14H20N2O4S — CID 110727945

IUPAC1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C14H20N2O4S/c1-10-8-12(20-3)13(9-11(10)2)21(18,19)16-6-4-14(17)15-5-7-16/h8-9H,4-7H2,1-3H3,(H,15,17)
InChIKeyDNVVDTYFOHRCAV-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.82
Rot. Bonds3

About 1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one

1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 110727945) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID110727945
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C14H20N2O4S/c1-10-8-12(20-3)13(9-11(10)2)21(18,19)16-6-4-14(17)15-5-7-16/h8-9H,4-7H2,1-3H3,(H,15,17)
InChIKeyDNVVDTYFOHRCAV-UHFFFAOYSA-N
XLogP0.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one
CID 62056952
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 131963610
1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 30668162
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 107327121
1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one
CID 60709201
1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 63004972
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-methylpiperazine
CID 6458543
4-(4-amino-2-methoxyphenyl)sulfonylpiperazin-2-one
CID 43257198
1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 103171468
3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide
CID 106998164
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one (CID 110727945) is 1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one is COc1cc(C)c(C)cc1S(=O)(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is DNVVDTYFOHRCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-8-12(20-3)13(9-11(10)2)21(18,19)16-6-4-14(17)15-5-7-16/h8-9H,4-7H2,1-3H3,(H,15,17).
What are the key properties of 1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one?
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 312.39 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 110727945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).