N-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide

C26H30N2O5S2 — CID 140513093

IUPACN-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide
SMILESCCCN(CCN)S(=O)(=O)c1ccc(C(=O)/C=C/c2cc(-c3cccs3)c(OC)cc2OC)cc1
InChIInChI=1S/C26H30N2O5S2/c1-4-14-28(15-13-27)35(30,31)21-10-7-19(8-11-21)23(29)12-9-20-17-22(26-6-5-16-34-26)25(33-3)18-24(20)32-2/h5-12,16-18H,4,13-15,27H2,1-3H3/b12-9+
InChIKeyMBELCBGNFMKECN-FMIVXFBMSA-N
MW514.67 g/mol
LogP4.69
Rot. Bonds12

About N-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide

N-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide (PubChem CID 140513093) has the molecular formula C26H30N2O5S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide
PubChem CID140513093
Molecular FormulaC26H30N2O5S2
Molecular Weight514.67 g/mol
Exact Mass514.16
IUPAC NameN-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide
SMILESCCCN(CCN)S(=O)(=O)c1ccc(C(=O)/C=C/c2cc(-c3cccs3)c(OC)cc2OC)cc1
InChIInChI=1S/C26H30N2O5S2/c1-4-14-28(15-13-27)35(30,31)21-10-7-19(8-11-21)23(29)12-9-20-17-22(26-6-5-16-34-26)25(33-3)18-24(20)32-2/h5-12,16-18H,4,13-15,27H2,1-3H3/b12-9+
InChIKeyMBELCBGNFMKECN-FMIVXFBMSA-N
XLogP4.69
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10127312
4-[(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10195432
4-[(E)-3-[2-(cyclopropylmethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 21041615
(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)-1-[4-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenyl]prop-2-en-1-one
CID 58857038
(E)-1-(4-aminosulfanylphenyl)-3-[4-methoxy-2-(pyridin-2-ylmethoxy)-5-thiophen-2-ylphenyl]prop-2-en-1-one
CID 58693604
aminomethyl formate;(E)-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-methoxy-5-thiophen-2-ylphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 142259455
(1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylbutanimidate
CID 58800222
(E)-N-[4-(dipropylsulfamoyl)phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 6233289
4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide
CID 10322199
CID 69490416
CID 69490416
3-(2-methoxy-5-methylsulfonylphenyl)-1-phenylprop-2-en-1-one
CID 54356724
N-(2-aminoethyl)-4-methyl-N-propylbenzenesulfonamide
CID 61348592

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide (CID 140513093) is N-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide is CCCN(CCN)S(=O)(=O)c1ccc(C(=O)/C=C/c2cc(-c3cccs3)c(OC)cc2OC)cc1.
What is the InChIKey of N-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide?
The InChIKey is MBELCBGNFMKECN-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H30N2O5S2/c1-4-14-28(15-13-27)35(30,31)21-10-7-19(8-11-21)23(29)12-9-20-17-22(26-6-5-16-34-26)25(33-3)18-24(20)32-2/h5-12,16-18H,4,13-15,27H2,1-3H3/b12-9+.
What are the key properties of N-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide?
N-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide has a molecular weight of 514.67 g/mol, XLogP of 4.69, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide is sourced from PubChem (CID 140513093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).