3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one

C19H28N2O4S2 — CID 71801888

IUPAC3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C19H28N2O4S2/c22-19(7-14-27(23,24)18-5-2-1-3-6-18)21-8-4-13-26-16-17(21)15-20-9-11-25-12-10-20/h1-3,5-6,17H,4,7-16H2
InChIKeyKXGOVRGSJPRGSN-UHFFFAOYSA-N
MW412.58 g/mol
LogP1.52
Rot. Bonds6

About 3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one

3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one (PubChem CID 71801888) has the molecular formula C19H28N2O4S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
PubChem CID71801888
Molecular FormulaC19H28N2O4S2
Molecular Weight412.58 g/mol
Exact Mass412.15
IUPAC Name3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C19H28N2O4S2/c22-19(7-14-27(23,24)18-5-2-1-3-6-18)21-8-4-13-26-16-17(21)15-20-9-11-25-12-10-20/h1-3,5-6,17H,4,7-16H2
InChIKeyKXGOVRGSJPRGSN-UHFFFAOYSA-N
XLogP1.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one (CID 71801888) is 3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The InChIKey is KXGOVRGSJPRGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S2/c22-19(7-14-27(23,24)18-5-2-1-3-6-18)21-8-4-13-26-16-17(21)15-20-9-11-25-12-10-20/h1-3,5-6,17H,4,7-16H2.
What are the key properties of 3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one has a molecular weight of 412.58 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one is sourced from PubChem (CID 71801888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).