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

C15H25N3O2S — CID 60869877

IUPAC3-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCS(=O)(=O)c1ccccc1N1CCCN(CCCN)CC1
InChIInChI=1S/C15H25N3O2S/c1-21(19,20)15-7-3-2-6-14(15)18-11-5-10-17(12-13-18)9-4-8-16/h2-3,6-7H,4-5,8-13,16H2,1H3
InChIKeyGYLFUKUAEFYQMM-UHFFFAOYSA-N
MW311.45 g/mol
LogP0.95
Rot. Bonds5

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

3-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 60869877) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID60869877
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name3-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCS(=O)(=O)c1ccccc1N1CCCN(CCCN)CC1
InChIInChI=1S/C15H25N3O2S/c1-21(19,20)15-7-3-2-6-14(15)18-11-5-10-17(12-13-18)9-4-8-16/h2-3,6-7H,4-5,8-13,16H2,1H3
InChIKeyGYLFUKUAEFYQMM-UHFFFAOYSA-N
XLogP0.95
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
3-[4-(2-phenylphenyl)piperazin-1-yl]propan-1-amine
CID 140972357
1-(2-methylsulfonylphenyl)piperidin-4-amine
CID 43453477
6-[4-(2-fluorophenyl)piperazin-1-yl]hexan-1-amine
CID 60918157
3-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]propan-1-amine
CID 82346723
1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
CID 133393241
2-[4-(2-ethylsulfonylphenyl)piperazin-1-yl]ethanol
CID 61150559
3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol
CID 71996585
3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-1-amine
CID 21136388
N'-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]ethane-1,2-diamine
CID 10492743
2-methylsulfonyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 78843443

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]propan-1-amine (CID 60869877) is 3-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]propan-1-amine is CS(=O)(=O)c1ccccc1N1CCCN(CCCN)CC1.
What is the InChIKey of 3-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is GYLFUKUAEFYQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-21(19,20)15-7-3-2-6-14(15)18-11-5-10-17(12-13-18)9-4-8-16/h2-3,6-7H,4-5,8-13,16H2,1H3.
What are the key properties of 3-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 311.45 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 60869877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).