2-[4-(benzylamino)-3-ethynylphenyl]-N-methylethanesulfonamide;2-[4-(benzylamino)-3-(2-trimethylsilylethynyl)phenyl]-N-methylethanesulfonamide

C39H48N4O4S2Si — CID 158352727

IUPAC2-[4-(benzylamino)-3-ethynylphenyl]-N-methylethanesulfonamide;2-[4-(benzylamino)-3-(2-trimethylsilylethynyl)phenyl]-N-methylethanesulfonamide
SMILESC#Cc1cc(CCS(=O)(=O)NC)ccc1NCc1ccccc1.CNS(=O)(=O)CCc1ccc(NCc2ccccc2)c(C#C[Si](C)(C)C)c1
InChIInChI=1S/C21H28N2O2SSi.C18H20N2O2S/c1-22-26(24,25)14-12-18-10-11-21(20(16-18)13-15-27(2,3)4)23-17-19-8-6-5-7-9-19;1-3-17-13-15(11-12-23(21,22)19-2)9-10-18(17)20-14-16-7-5-4-6-8-16/h5-11,16,22-23H,12,14,17H2,1-4H3;1,4-10,13,19-20H,11-12,14H2,2H3
InChIKeyGSMYJPJBHQWOTM-UHFFFAOYSA-N
MW729.06 g/mol
LogP5.99
Rot. Bonds14

About 2-[4-(benzylamino)-3-ethynylphenyl]-N-methylethanesulfonamide;2-[4-(benzylamino)-3-(2-trimethylsilylethynyl)phenyl]-N-methylethanesulfonamide

2-[4-(benzylamino)-3-ethynylphenyl]-N-methylethanesulfonamide;2-[4-(benzylamino)-3-(2-trimethylsilylethynyl)phenyl]-N-methylethanesulfonamide (PubChem CID 158352727) has the molecular formula C39H48N4O4S2Si and a molecular weight of 729.06 g/mol. Its IUPAC name is 2-[4-(benzylamino)-3-ethynylphenyl]-N-methylethanesulfonamide;2-[4-(benzylamino)-3-(2-trimethylsilylethynyl)phenyl]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[4-(benzylamino)-3-ethynylphenyl]-N-methylethanesulfonamide;2-[4-(benzylamino)-3-(2-trimethylsilylethynyl)phenyl]-N-methylethanesulfonamide
PubChem CID158352727
Molecular FormulaC39H48N4O4S2Si
Molecular Weight729.06 g/mol
Exact Mass728.29
IUPAC Name2-[4-(benzylamino)-3-ethynylphenyl]-N-methylethanesulfonamide;2-[4-(benzylamino)-3-(2-trimethylsilylethynyl)phenyl]-N-methylethanesulfonamide
SMILESC#Cc1cc(CCS(=O)(=O)NC)ccc1NCc1ccccc1.CNS(=O)(=O)CCc1ccc(NCc2ccccc2)c(C#C[Si](C)(C)C)c1
InChIInChI=1S/C21H28N2O2SSi.C18H20N2O2S/c1-22-26(24,25)14-12-18-10-11-21(20(16-18)13-15-27(2,3)4)23-17-19-8-6-5-7-9-19;1-3-17-13-15(11-12-23(21,22)19-2)9-10-18(17)20-14-16-7-5-4-6-8-16/h5-11,16,22-23H,12,14,17H2,1-4H3;1,4-10,13,19-20H,11-12,14H2,2H3
InChIKeyGSMYJPJBHQWOTM-UHFFFAOYSA-N
XLogP5.99
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.06
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-fluorophenyl)methylamino]phenyl]-2-phenylethanesulfonamide
CID 112982516
N-(2-hydroxy-4-methylphenyl)-2-phenylethanesulfonamide
CID 80686702
1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione
CID 154150456
2-(benzylamino)propane-2-sulfonyl fluoride
CID 155141891
1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide
CID 133360550
4-(benzylamino)-N-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 155342969
N-benzyl-2-(3-methoxyphenyl)ethanesulfonamide
CID 110408872
N-[[4-(bromomethyl)phenyl]methyl]-2-phenylethanesulfonamide
CID 107233959
N-[6-[(4-methylphenyl)methylamino]-3-pyridinyl]-2-phenylethanesulfonamide
CID 113011837
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-phenylethanesulfonamide
CID 110791022
3,3,3-trifluoro-2-methyl-2-(2-phenylethylsulfonylamino)propanoic acid
CID 79790456
1-N,4-N-dibenzylnaphthalene-1,4-diamine
CID 139621317

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylamino)-3-ethynylphenyl]-N-methylethanesulfonamide;2-[4-(benzylamino)-3-(2-trimethylsilylethynyl)phenyl]-N-methylethanesulfonamide?
The IUPAC name of 2-[4-(benzylamino)-3-ethynylphenyl]-N-methylethanesulfonamide;2-[4-(benzylamino)-3-(2-trimethylsilylethynyl)phenyl]-N-methylethanesulfonamide (CID 158352727) is 2-[4-(benzylamino)-3-ethynylphenyl]-N-methylethanesulfonamide;2-[4-(benzylamino)-3-(2-trimethylsilylethynyl)phenyl]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[4-(benzylamino)-3-ethynylphenyl]-N-methylethanesulfonamide;2-[4-(benzylamino)-3-(2-trimethylsilylethynyl)phenyl]-N-methylethanesulfonamide?
The canonical SMILES for 2-[4-(benzylamino)-3-ethynylphenyl]-N-methylethanesulfonamide;2-[4-(benzylamino)-3-(2-trimethylsilylethynyl)phenyl]-N-methylethanesulfonamide is C#Cc1cc(CCS(=O)(=O)NC)ccc1NCc1ccccc1.CNS(=O)(=O)CCc1ccc(NCc2ccccc2)c(C#C[Si](C)(C)C)c1.
What is the InChIKey of 2-[4-(benzylamino)-3-ethynylphenyl]-N-methylethanesulfonamide;2-[4-(benzylamino)-3-(2-trimethylsilylethynyl)phenyl]-N-methylethanesulfonamide?
The InChIKey is GSMYJPJBHQWOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2SSi.C18H20N2O2S/c1-22-26(24,25)14-12-18-10-11-21(20(16-18)13-15-27(2,3)4)23-17-19-8-6-5-7-9-19;1-3-17-13-15(11-12-23(21,22)19-2)9-10-18(17)20-14-16-7-5-4-6-8-16/h5-11,16,22-23H,12,14,17H2,1-4H3;1,4-10,13,19-20H,11-12,14H2,2H3.
What are the key properties of 2-[4-(benzylamino)-3-ethynylphenyl]-N-methylethanesulfonamide;2-[4-(benzylamino)-3-(2-trimethylsilylethynyl)phenyl]-N-methylethanesulfonamide?
2-[4-(benzylamino)-3-ethynylphenyl]-N-methylethanesulfonamide;2-[4-(benzylamino)-3-(2-trimethylsilylethynyl)phenyl]-N-methylethanesulfonamide has a molecular weight of 729.06 g/mol, XLogP of 5.99, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylamino)-3-ethynylphenyl]-N-methylethanesulfonamide;2-[4-(benzylamino)-3-(2-trimethylsilylethynyl)phenyl]-N-methylethanesulfonamide is sourced from PubChem (CID 158352727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).