[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine

C13H27N3O2S2 — CID 107460025

IUPAC[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine
SMILESCC1(C)CCN(S(=O)(=O)N2CCC(CN)CC2)CCS1
InChIInChI=1S/C13H27N3O2S2/c1-13(2)5-8-16(9-10-19-13)20(17,18)15-6-3-12(11-14)4-7-15/h12H,3-11,14H2,1-2H3
InChIKeySBUCFHZOHAEEKX-UHFFFAOYSA-N
MW321.51 g/mol
LogP1.12
Rot. Bonds3

About [1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine

[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine (PubChem CID 107460025) has the molecular formula C13H27N3O2S2 and a molecular weight of 321.51 g/mol. Its IUPAC name is [1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine
PubChem CID107460025
Molecular FormulaC13H27N3O2S2
Molecular Weight321.51 g/mol
Exact Mass321.15
IUPAC Name[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine
SMILESCC1(C)CCN(S(=O)(=O)N2CCC(CN)CC2)CCS1
InChIInChI=1S/C13H27N3O2S2/c1-13(2)5-8-16(9-10-19-13)20(17,18)15-6-3-12(11-14)4-7-15/h12H,3-11,14H2,1-2H3
InChIKeySBUCFHZOHAEEKX-UHFFFAOYSA-N
XLogP1.12
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methanamine
CID 43605338
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
CID 107459905
(1-ethylsulfonylpiperidin-4-yl)methanamine
CID 28706827
[1-(3,4,5-trimethylpiperazin-1-yl)sulfonylpiperidin-4-yl]methanamine
CID 114551752
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile
CID 107271376
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
CID 107459915
7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane
CID 107456569
4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107458002
[1-(3-methoxy-4-methylpiperidin-1-yl)sulfonylpiperidin-4-yl]methanamine
CID 102971478
4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107458005
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile
CID 107271352
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine
CID 107456029

Frequently Asked Questions

What is the IUPAC name of [1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine?
The IUPAC name of [1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine (CID 107460025) is [1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine is CC1(C)CCN(S(=O)(=O)N2CCC(CN)CC2)CCS1.
What is the InChIKey of [1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine?
The InChIKey is SBUCFHZOHAEEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S2/c1-13(2)5-8-16(9-10-19-13)20(17,18)15-6-3-12(11-14)4-7-15/h12H,3-11,14H2,1-2H3.
What are the key properties of [1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine?
[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine has a molecular weight of 321.51 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 107460025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).