(Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine

C19H20BrN3O2S2 — CID 88768825

IUPAC(Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine
SMILESC#CCN/C(=C/S(=O)(=O)c1ccccc1)NCCSCc1ncccc1Br
InChIInChI=1S/C19H20BrN3O2S2/c1-2-10-22-19(15-27(24,25)16-7-4-3-5-8-16)23-12-13-26-14-18-17(20)9-6-11-21-18/h1,3-9,11,15,22-23H,10,12-14H2/b19-15-
InChIKeyIXUMOEZYJYTNPL-CYVLTUHYSA-N
MW466.43 g/mol
LogP3.16
Rot. Bonds10

About (Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine

(Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine (PubChem CID 88768825) has the molecular formula C19H20BrN3O2S2 and a molecular weight of 466.43 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine
PubChem CID88768825
Molecular FormulaC19H20BrN3O2S2
Molecular Weight466.43 g/mol
Exact Mass465.02
IUPAC Name(Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine
SMILESC#CCN/C(=C/S(=O)(=O)c1ccccc1)NCCSCc1ncccc1Br
InChIInChI=1S/C19H20BrN3O2S2/c1-2-10-22-19(15-27(24,25)16-7-4-3-5-8-16)23-12-13-26-14-18-17(20)9-6-11-21-18/h1,3-9,11,15,22-23H,10,12-14H2/b19-15-
InChIKeyIXUMOEZYJYTNPL-CYVLTUHYSA-N
XLogP3.16
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine?
The IUPAC name of (Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine (CID 88768825) is (Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine is C#CCN/C(=C/S(=O)(=O)c1ccccc1)NCCSCc1ncccc1Br.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine?
The InChIKey is IXUMOEZYJYTNPL-CYVLTUHYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S2/c1-2-10-22-19(15-27(24,25)16-7-4-3-5-8-16)23-12-13-26-14-18-17(20)9-6-11-21-18/h1,3-9,11,15,22-23H,10,12-14H2/b19-15-.
What are the key properties of (Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine?
(Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine has a molecular weight of 466.43 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine is sourced from PubChem (CID 88768825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).