3-(4-tert-butylsulfonyl-1,4-diazepan-1-yl)pentan-1-amine

C14H31N3O2S — CID 63690057

IUPAC3-(4-tert-butylsulfonyl-1,4-diazepan-1-yl)pentan-1-amine
SMILESCCC(CCN)N1CCCN(S(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C14H31N3O2S/c1-5-13(7-8-15)16-9-6-10-17(12-11-16)20(18,19)14(2,3)4/h13H,5-12,15H2,1-4H3
InChIKeyBSSIRVVHUABCTQ-UHFFFAOYSA-N
MW305.49 g/mol
LogP1.25
Rot. Bonds5

About 3-(4-tert-butylsulfonyl-1,4-diazepan-1-yl)pentan-1-amine

3-(4-tert-butylsulfonyl-1,4-diazepan-1-yl)pentan-1-amine (PubChem CID 63690057) has the molecular formula C14H31N3O2S and a molecular weight of 305.49 g/mol. Its IUPAC name is 3-(4-tert-butylsulfonyl-1,4-diazepan-1-yl)pentan-1-amine.

Molecular Properties

Compound Name3-(4-tert-butylsulfonyl-1,4-diazepan-1-yl)pentan-1-amine
PubChem CID63690057
Molecular FormulaC14H31N3O2S
Molecular Weight305.49 g/mol
Exact Mass305.21
IUPAC Name3-(4-tert-butylsulfonyl-1,4-diazepan-1-yl)pentan-1-amine
SMILESCCC(CCN)N1CCCN(S(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C14H31N3O2S/c1-5-13(7-8-15)16-9-6-10-17(12-11-16)20(18,19)14(2,3)4/h13H,5-12,15H2,1-4H3
InChIKeyBSSIRVVHUABCTQ-UHFFFAOYSA-N
XLogP1.25
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)pentan-1-amine
CID 43252348
4-(1-aminopentan-3-yl)-N,N-diethyl-1,4-diazepane-1-sulfonamide
CID 43252361
tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate
CID 43252186
1-[4-(1-aminopentan-3-yl)-1,4-diazepan-1-yl]propan-1-one
CID 43252178
1-[4-(1-aminopentan-3-yl)piperazin-1-yl]ethanone
CID 43367590
1-[4-(1-aminopentan-3-yl)-1,4-diazepan-1-yl]pentan-1-one
CID 43252176
3-(4-octyl-1,4-diazepan-1-yl)pentan-1-amine
CID 43253288
1-[4-(1-aminopentan-3-yl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone
CID 115949134
2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]butan-1-amine
CID 103520779
ethyl 4-(1-aminopentan-3-yl)piperazine-1-carboxylate
CID 43252483
[4-(1-aminopentan-3-yl)-1,4-diazepan-1-yl]-phenylmethanone
CID 43252177
2-(4-tert-butylsulfonylpiperazin-1-yl)-2-methylpropan-1-amine
CID 63688206

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylsulfonyl-1,4-diazepan-1-yl)pentan-1-amine?
The IUPAC name of 3-(4-tert-butylsulfonyl-1,4-diazepan-1-yl)pentan-1-amine (CID 63690057) is 3-(4-tert-butylsulfonyl-1,4-diazepan-1-yl)pentan-1-amine.
What is the SMILES notation for 3-(4-tert-butylsulfonyl-1,4-diazepan-1-yl)pentan-1-amine?
The canonical SMILES for 3-(4-tert-butylsulfonyl-1,4-diazepan-1-yl)pentan-1-amine is CCC(CCN)N1CCCN(S(=O)(=O)C(C)(C)C)CC1.
What is the InChIKey of 3-(4-tert-butylsulfonyl-1,4-diazepan-1-yl)pentan-1-amine?
The InChIKey is BSSIRVVHUABCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2S/c1-5-13(7-8-15)16-9-6-10-17(12-11-16)20(18,19)14(2,3)4/h13H,5-12,15H2,1-4H3.
What are the key properties of 3-(4-tert-butylsulfonyl-1,4-diazepan-1-yl)pentan-1-amine?
3-(4-tert-butylsulfonyl-1,4-diazepan-1-yl)pentan-1-amine has a molecular weight of 305.49 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylsulfonyl-1,4-diazepan-1-yl)pentan-1-amine is sourced from PubChem (CID 63690057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).