2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine

C17H18ClN3O2S3 — CID 88787457

IUPAC2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
SMILESC#CCNC(=CS(=O)(=O)c1ccc(Cl)cc1)NCCSCc1nccs1
InChIInChI=1S/C17H18ClN3O2S3/c1-2-7-19-16(20-8-10-24-12-17-21-9-11-25-17)13-26(22,23)15-5-3-14(18)4-6-15/h1,3-6,9,11,13,19-20H,7-8,10,12H2
InChIKeyNFKPIWOFHBQXDB-UHFFFAOYSA-N
MW428.00 g/mol
LogP3.11
Rot. Bonds10

About 2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine

2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine (PubChem CID 88787457) has the molecular formula C17H18ClN3O2S3 and a molecular weight of 428.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
PubChem CID88787457
Molecular FormulaC17H18ClN3O2S3
Molecular Weight428.00 g/mol
Exact Mass427.02
IUPAC Name2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
SMILESC#CCNC(=CS(=O)(=O)c1ccc(Cl)cc1)NCCSCc1nccs1
InChIInChI=1S/C17H18ClN3O2S3/c1-2-7-19-16(20-8-10-24-12-17-21-9-11-25-17)13-26(22,23)15-5-3-14(18)4-6-15/h1,3-6,9,11,13,19-20H,7-8,10,12H2
InChIKeyNFKPIWOFHBQXDB-UHFFFAOYSA-N
XLogP3.11
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.00
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-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-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine
CID 88782634
2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine
CID 88768827
(Z)-2-(benzenesulfonyl)-1-N-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine
CID 88768825
2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
CID 135970844
3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile
CID 70541836
2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine
CID 70542297
2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 54304952
1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70542408
1-ethyl-3-prop-2-ynyl-2-[2-(1,3-thiazol-2-yl)ethyl]guanidine
CID 137060598
2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine
CID 70620510
carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid
CID 88679811

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine (CID 88787457) is 2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine is C#CCNC(=CS(=O)(=O)c1ccc(Cl)cc1)NCCSCc1nccs1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine?
The InChIKey is NFKPIWOFHBQXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S3/c1-2-7-19-16(20-8-10-24-12-17-21-9-11-25-17)13-26(22,23)15-5-3-14(18)4-6-15/h1,3-6,9,11,13,19-20H,7-8,10,12H2.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine?
2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine has a molecular weight of 428.00 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine is sourced from PubChem (CID 88787457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).