2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine

C16H20ClN3O2S3 — CID 70542297

IUPAC2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine
SMILESCSC(=CS(=O)(=O)c1ccc(Cl)cc1)NCCSCc1nc[nH]c1C
InChIInChI=1S/C16H20ClN3O2S3/c1-12-15(20-11-19-12)9-24-8-7-18-16(23-2)10-25(21,22)14-5-3-13(17)4-6-14/h3-6,10-11,18H,7-9H2,1-2H3,(H,19,20)
InChIKeyRKFYGIRMYCWMIT-UHFFFAOYSA-N
MW418.01 g/mol
LogP3.83
Rot. Bonds9

About 2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine

2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine (PubChem CID 70542297) has the molecular formula C16H20ClN3O2S3 and a molecular weight of 418.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine
PubChem CID70542297
Molecular FormulaC16H20ClN3O2S3
Molecular Weight418.01 g/mol
Exact Mass417.04
IUPAC Name2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine
SMILESCSC(=CS(=O)(=O)c1ccc(Cl)cc1)NCCSCc1nc[nH]c1C
InChIInChI=1S/C16H20ClN3O2S3/c1-12-15(20-11-19-12)9-24-8-7-18-16(23-2)10-25(21,22)14-5-3-13(17)4-6-14/h3-6,10-11,18H,7-9H2,1-2H3,(H,19,20)
InChIKeyRKFYGIRMYCWMIT-UHFFFAOYSA-N
XLogP3.83
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.01
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
1-N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70623823
1-hydrazinyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethenamine
CID 70509690
1-N-ethyl-1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70542461
2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide
CID 135987451
2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide
CID 54134478
N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide
CID 45492093
4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole chloride
CID 53347275
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrobromide
CID 70513585
(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile
CID 23342743
2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 88787457
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine (CID 70542297) is 2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine is CSC(=CS(=O)(=O)c1ccc(Cl)cc1)NCCSCc1nc[nH]c1C.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine?
The InChIKey is RKFYGIRMYCWMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2S3/c1-12-15(20-11-19-12)9-24-8-7-18-16(23-2)10-25(21,22)14-5-3-13(17)4-6-14/h3-6,10-11,18H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine?
2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine has a molecular weight of 418.01 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine is sourced from PubChem (CID 70542297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).