2-(4-chlorophenyl)sulfonyl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine

C21H26ClN3O3S2 — CID 88782634

IUPAC2-(4-chlorophenyl)sulfonyl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine
SMILESC#CCNC(=CS(=O)(=O)c1ccc(Cl)cc1)NCCSCc1ccc(CN(C)C)o1
InChIInChI=1S/C21H26ClN3O3S2/c1-4-11-23-21(16-30(26,27)20-9-5-17(22)6-10-20)24-12-13-29-15-19-8-7-18(28-19)14-25(2)3/h1,5-10,16,23-24H,11-15H2,2-3H3
InChIKeyUPHXKCBGRIJPJY-UHFFFAOYSA-N
MW468.04 g/mol
LogP3.31
Rot. Bonds12

About 2-(4-chlorophenyl)sulfonyl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine

2-(4-chlorophenyl)sulfonyl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine (PubChem CID 88782634) has the molecular formula C21H26ClN3O3S2 and a molecular weight of 468.04 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine
PubChem CID88782634
Molecular FormulaC21H26ClN3O3S2
Molecular Weight468.04 g/mol
Exact Mass467.11
IUPAC Name2-(4-chlorophenyl)sulfonyl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine
SMILESC#CCNC(=CS(=O)(=O)c1ccc(Cl)cc1)NCCSCc1ccc(CN(C)C)o1
InChIInChI=1S/C21H26ClN3O3S2/c1-4-11-23-21(16-30(26,27)20-9-5-17(22)6-10-20)24-12-13-29-15-19-8-7-18(28-19)14-25(2)3/h1,5-10,16,23-24H,11-15H2,2-3H3
InChIKeyUPHXKCBGRIJPJY-UHFFFAOYSA-N
XLogP3.31
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 53.31
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

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(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88785073
1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88783920
1-N-[2-[[5-(diethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88783918
1-N-[2-[[5-[(N-methylanilino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88782852
1-N-[2-[[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88782708
calcium;acetic acid;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 173157323
1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70573052
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
(E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide
CID 91873244
dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine)
CID 173341039

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine?
The IUPAC name of 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) is 2-(4-chlorophenyl)sulfonyl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine is C#CCNC(=CS(=O)(=O)c1ccc(Cl)cc1)NCCSCc1ccc(CN(C)C)o1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine?
The InChIKey is UPHXKCBGRIJPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S2/c1-4-11-23-21(16-30(26,27)20-9-5-17(22)6-10-20)24-12-13-29-15-19-8-7-18(28-19)14-25(2)3/h1,5-10,16,23-24H,11-15H2,2-3H3.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine?
2-(4-chlorophenyl)sulfonyl-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine has a molecular weight of 468.04 g/mol, XLogP of 3.31, 12 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-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-prop-2-ynylethene-1,1-diamine is sourced from PubChem (CID 88782634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).