4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine

C14H30N2O2S2 — CID 107460039

IUPAC4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine
SMILESCCCNCCCCS(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C14H30N2O2S2/c1-4-8-15-9-5-6-13-20(17,18)16-10-7-14(2,3)19-12-11-16/h15H,4-13H2,1-3H3
InChIKeyASUUOSUVAGWRMM-UHFFFAOYSA-N
MW322.54 g/mol
LogP2.31
Rot. Bonds8

About 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine

4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine (PubChem CID 107460039) has the molecular formula C14H30N2O2S2 and a molecular weight of 322.54 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine
PubChem CID107460039
Molecular FormulaC14H30N2O2S2
Molecular Weight322.54 g/mol
Exact Mass322.17
IUPAC Name4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine
SMILESCCCNCCCCS(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C14H30N2O2S2/c1-4-8-15-9-5-6-13-20(17,18)16-10-7-14(2,3)19-12-11-16/h15H,4-13H2,1-3H3
InChIKeyASUUOSUVAGWRMM-UHFFFAOYSA-N
XLogP2.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine
CID 107459996
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
CID 107459905
2,2-dimethyl-4-propylsulfonylthiomorpholine
CID 115683071
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile
CID 107271376
N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine
CID 107459676
7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane
CID 107456569
4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107458005
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106088438
5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine
CID 107456090
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
CID 107459915
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile
CID 107271352
N-[2-(2,2,6,6-tetramethylmorpholin-4-yl)sulfonylethyl]propan-1-amine
CID 102746509

Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine?
The IUPAC name of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine (CID 107460039) is 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine.
What is the SMILES notation for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine?
The canonical SMILES for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine is CCCNCCCCS(=O)(=O)N1CCSC(C)(C)CC1.
What is the InChIKey of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine?
The InChIKey is ASUUOSUVAGWRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2S2/c1-4-8-15-9-5-6-13-20(17,18)16-10-7-14(2,3)19-12-11-16/h15H,4-13H2,1-3H3.
What are the key properties of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine?
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine has a molecular weight of 322.54 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine is sourced from PubChem (CID 107460039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).