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

C19H28N2O3S2 — CID 71801800

IUPAC3-(benzenesulfonyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C19H28N2O3S2/c22-19(9-14-26(23,24)18-7-2-1-3-8-18)21-12-6-13-25-16-17(21)15-20-10-4-5-11-20/h1-3,7-8,17H,4-6,9-16H2
InChIKeyQKYVARDDDVNXCB-UHFFFAOYSA-N
MW396.58 g/mol
LogP2.28
Rot. Bonds6

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

3-(benzenesulfonyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one (PubChem CID 71801800) has the molecular formula C19H28N2O3S2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
PubChem CID71801800
Molecular FormulaC19H28N2O3S2
Molecular Weight396.58 g/mol
Exact Mass396.15
IUPAC Name3-(benzenesulfonyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C19H28N2O3S2/c22-19(9-14-26(23,24)18-7-2-1-3-8-18)21-12-6-13-25-16-17(21)15-20-10-4-5-11-20/h1-3,7-8,17H,4-6,9-16H2
InChIKeyQKYVARDDDVNXCB-UHFFFAOYSA-N
XLogP2.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 52.28
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-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one (CID 71801800) is 3-(benzenesulfonyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCCSCC1CN1CCCC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The InChIKey is QKYVARDDDVNXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S2/c22-19(9-14-26(23,24)18-7-2-1-3-8-18)21-12-6-13-25-16-17(21)15-20-10-4-5-11-20/h1-3,7-8,17H,4-6,9-16H2.
What are the key properties of 3-(benzenesulfonyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
3-(benzenesulfonyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one has a molecular weight of 396.58 g/mol, XLogP of 2.28, 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-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one is sourced from PubChem (CID 71801800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).