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

C19H20BrN3O2S2 — CID 88768827

IUPAC2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine
SMILESC#CCNC(=CS(=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
InChIKeyIXUMOEZYJYTNPL-UHFFFAOYSA-N
MW466.43 g/mol
LogP3.16
Rot. Bonds10

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

2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine (PubChem CID 88768827) has the molecular formula C19H20BrN3O2S2 and a molecular weight of 466.43 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine
PubChem CID88768827
Molecular FormulaC19H20BrN3O2S2
Molecular Weight466.43 g/mol
Exact Mass465.02
IUPAC Name2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine
SMILESC#CCNC(=CS(=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
InChIKeyIXUMOEZYJYTNPL-UHFFFAOYSA-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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Related Compounds

(Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine
CID 88768825
(Z)-2-(benzenesulfonyl)-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70623819
2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 88787457
(Z)-1-N'-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 21435082
2-(4-chlorophenyl)sulfonyl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine
CID 88782634
1-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-sulfamoylguanidine
CID 54257613
1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonyl-1-N-[3-(1,3-oxazol-2-ylsulfanyl)propyl]ethene-1,1-diamine
CID 70543267
(Z)-1-N-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 23342758
(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile
CID 88784806
1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 163662139
2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid
CID 68732491
[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid
CID 20507766

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine?
The IUPAC name of 2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine (CID 88768827) is 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 2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine?
The canonical SMILES for 2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine is C#CCNC(=CS(=O)(=O)c1ccccc1)NCCSCc1ncccc1Br.
What is the InChIKey of 2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine?
The InChIKey is IXUMOEZYJYTNPL-UHFFFAOYSA-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.
What are the key properties of 2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine?
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 2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine is sourced from PubChem (CID 88768827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).