1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one

C12H18N4O3S — CID 102892159

IUPAC1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one
SMILESCNc1ccncc1S(=O)(=O)N1CCCN(C)C(=O)C1
InChIInChI=1S/C12H18N4O3S/c1-13-10-4-5-14-8-11(10)20(18,19)16-7-3-6-15(2)12(17)9-16/h4-5,8H,3,6-7,9H2,1-2H3,(H,13,14)
InChIKeyZZTMVJMEGJENRX-UHFFFAOYSA-N
MW298.37 g/mol
LogP-0.02
Rot. Bonds3

About 1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one

1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one (PubChem CID 102892159) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one
PubChem CID102892159
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one
SMILESCNc1ccncc1S(=O)(=O)N1CCCN(C)C(=O)C1
InChIInChI=1S/C12H18N4O3S/c1-13-10-4-5-14-8-11(10)20(18,19)16-7-3-6-15(2)12(17)9-16/h4-5,8H,3,6-7,9H2,1-2H3,(H,13,14)
InChIKeyZZTMVJMEGJENRX-UHFFFAOYSA-N
XLogP-0.02
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]piperazin-2-one
CID 64694981
4-[(4-amino-3-pyridinyl)sulfonyl]-1-methyl-1,4-diazepan-2-one
CID 102892173
4-[[4-(methylamino)-3-pyridinyl]sulfonyl]piperazine-2,6-dione
CID 66061070
N-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyridin-4-amine
CID 66370510
[1-[[4-(methylamino)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol
CID 112628547
3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-4-amine
CID 64581559
4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
CID 102847434
4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
CID 107343955
[3-(4,4-dimethylazepan-1-yl)sulfonyl-4-pyridinyl]hydrazine
CID 65282984
4-[[4-(ethylamino)-3-pyridinyl]sulfonyl]piperazine-2,6-dione
CID 66062238
4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one
CID 102888753
1-[[4-(ethylamino)-3-pyridinyl]sulfonyl]-4-methylpiperidin-4-ol
CID 81108857

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one?
The IUPAC name of 1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one (CID 102892159) is 1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one is CNc1ccncc1S(=O)(=O)N1CCCN(C)C(=O)C1.
What is the InChIKey of 1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one?
The InChIKey is ZZTMVJMEGJENRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-13-10-4-5-14-8-11(10)20(18,19)16-7-3-6-15(2)12(17)9-16/h4-5,8H,3,6-7,9H2,1-2H3,(H,13,14).
What are the key properties of 1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one?
1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one has a molecular weight of 298.37 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 102892159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).