N'-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine

C17H20N2O3S2 — CID 3058166

IUPACN'-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine
SMILESCS(=O)(=O)c1ccc2c(c1)C(NCCN)Cc1ccccc1S2=O
InChIInChI=1S/C17H20N2O3S2/c1-24(21,22)13-6-7-17-14(11-13)15(19-9-8-18)10-12-4-2-3-5-16(12)23(17)20/h2-7,11,15,19H,8-10,18H2,1H3
InChIKeyNNZQREFGWTVLOP-UHFFFAOYSA-N
MW364.49 g/mol
LogP1.40
Rot. Bonds4

About N'-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine

N'-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine (PubChem CID 3058166) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is N'-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine
PubChem CID3058166
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC NameN'-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine
SMILESCS(=O)(=O)c1ccc2c(c1)C(NCCN)Cc1ccccc1S2=O
InChIInChI=1S/C17H20N2O3S2/c1-24(21,22)13-6-7-17-14(11-13)15(19-9-8-18)10-12-4-2-3-5-16(12)23(17)20/h2-7,11,15,19H,8-10,18H2,1H3
InChIKeyNNZQREFGWTVLOP-UHFFFAOYSA-N
XLogP1.40
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine?
The IUPAC name of N'-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine (CID 3058166) is N'-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine is CS(=O)(=O)c1ccc2c(c1)C(NCCN)Cc1ccccc1S2=O.
What is the InChIKey of N'-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine?
The InChIKey is NNZQREFGWTVLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-24(21,22)13-6-7-17-14(11-13)15(19-9-8-18)10-12-4-2-3-5-16(12)23(17)20/h2-7,11,15,19H,8-10,18H2,1H3.
What are the key properties of N'-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine?
N'-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine has a molecular weight of 364.49 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine is sourced from PubChem (CID 3058166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).