2-methyl-3-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine

C12H27N3O4S2 — CID 63244986

IUPAC2-methyl-3-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCC(CN)CN1CCCN(S(=O)(=O)CCS(C)(=O)=O)CC1
InChIInChI=1S/C12H27N3O4S2/c1-12(10-13)11-14-4-3-5-15(7-6-14)21(18,19)9-8-20(2,16)17/h12H,3-11,13H2,1-2H3
InChIKeyOVEYQYLCMLNOLN-UHFFFAOYSA-N
MW341.50 g/mol
LogP-1.04
Rot. Bonds7

About 2-methyl-3-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine

2-methyl-3-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 63244986) has the molecular formula C12H27N3O4S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-methyl-3-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID63244986
Molecular FormulaC12H27N3O4S2
Molecular Weight341.50 g/mol
Exact Mass341.14
IUPAC Name2-methyl-3-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCC(CN)CN1CCCN(S(=O)(=O)CCS(C)(=O)=O)CC1
InChIInChI=1S/C12H27N3O4S2/c1-12(10-13)11-14-4-3-5-15(7-6-14)21(18,19)9-8-20(2,16)17/h12H,3-11,13H2,1-2H3
InChIKeyOVEYQYLCMLNOLN-UHFFFAOYSA-N
XLogP-1.04
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-3-(4-propylsulfonylpiperazin-1-yl)propan-1-amine
CID 43252310
2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 63245046
methyl N-[[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate
CID 114461198
1-(2-methylsulfonylethylsulfonyl)azepane
CID 64592112
2-methyl-3-[4-(2-propan-2-ylsulfonylethyl)piperazin-1-yl]propan-1-amine
CID 106722640
3-(4-cyclohexylsulfonylpiperazin-1-yl)-2-methylpropan-1-amine
CID 61065292
4-(2-methylsulfonylethylsulfonyl)piperazine-1-sulfonamide
CID 63242667
3-(4-benzylsulfonylpiperazin-1-yl)-2-methylpropan-1-amine
CID 43252306
4-(3-amino-2-methylpropyl)-N-(2-methylpropyl)piperazine-1-sulfonamide
CID 114813812
3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
CID 63832630
N-[2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylethyl]propan-2-amine
CID 55117033
2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid
CID 63245132

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 2-methyl-3-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine (CID 63244986) is 2-methyl-3-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-3-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 2-methyl-3-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine is CC(CN)CN1CCCN(S(=O)(=O)CCS(C)(=O)=O)CC1.
What is the InChIKey of 2-methyl-3-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is OVEYQYLCMLNOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O4S2/c1-12(10-13)11-14-4-3-5-15(7-6-14)21(18,19)9-8-20(2,16)17/h12H,3-11,13H2,1-2H3.
What are the key properties of 2-methyl-3-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
2-methyl-3-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 341.50 g/mol, XLogP of -1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 63244986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).