3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one

C17H26N2O3S2 — CID 90568215

IUPAC3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one
SMILESCN(C)CC1CSCCCN1C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26N2O3S2/c1-18(2)13-15-14-23-11-6-10-19(15)17(20)9-12-24(21,22)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3
InChIKeyNZBIQSNOOAFCHU-UHFFFAOYSA-N
MW370.54 g/mol
LogP1.75
Rot. Bonds6

About 3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one

3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one (PubChem CID 90568215) has the molecular formula C17H26N2O3S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one
PubChem CID90568215
Molecular FormulaC17H26N2O3S2
Molecular Weight370.54 g/mol
Exact Mass370.14
IUPAC Name3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one
SMILESCN(C)CC1CSCCCN1C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26N2O3S2/c1-18(2)13-15-14-23-11-6-10-19(15)17(20)9-12-24(21,22)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3
InChIKeyNZBIQSNOOAFCHU-UHFFFAOYSA-N
XLogP1.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one (CID 90568215) is 3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one is CN(C)CC1CSCCCN1C(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one?
The InChIKey is NZBIQSNOOAFCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S2/c1-18(2)13-15-14-23-11-6-10-19(15)17(20)9-12-24(21,22)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one?
3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one has a molecular weight of 370.54 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one is sourced from PubChem (CID 90568215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).