N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide

C26H24Cl2N2O2S — CID 154585991

IUPACN-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCc2cn(Cc3ccccc3)c3ccccc23)/C(Cl)=C\Cl)cc1
InChIInChI=1S/C26H24Cl2N2O2S/c1-20-11-13-23(14-12-20)33(31,32)30(26(28)17-27)16-15-22-19-29(18-21-7-3-2-4-8-21)25-10-6-5-9-24(22)25/h2-14,17,19H,15-16,18H2,1H3/b26-17-
InChIKeyNFQRFVFFDKGMNF-ONUIUJJFSA-N
MW499.46 g/mol
LogP6.51
Rot. Bonds8

About N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide

N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide (PubChem CID 154585991) has the molecular formula C26H24Cl2N2O2S and a molecular weight of 499.46 g/mol. Its IUPAC name is N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide
PubChem CID154585991
Molecular FormulaC26H24Cl2N2O2S
Molecular Weight499.46 g/mol
Exact Mass498.09
IUPAC NameN-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCc2cn(Cc3ccccc3)c3ccccc23)/C(Cl)=C\Cl)cc1
InChIInChI=1S/C26H24Cl2N2O2S/c1-20-11-13-23(14-12-20)33(31,32)30(26(28)17-27)16-15-22-19-29(18-21-7-3-2-4-8-21)25-10-6-5-9-24(22)25/h2-14,17,19H,15-16,18H2,1H3/b26-17-
InChIKeyNFQRFVFFDKGMNF-ONUIUJJFSA-N
XLogP6.51
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.46
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-(trimethylsilylmethyl)-1-trimethylsilyloxybut-3-enyl]benzenesulfonamide
CID 42604319
N-[2-(1-benzylindol-3-yl)ethyl]-4-methyl-N-[3-tri(propan-2-yl)silyloxybut-3-en-1-ynyl]benzenesulfonamide
CID 154586030
2-(1-benzylindol-3-yl)ethanol
CID 13134935
3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 4247196
N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 102334571
2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 163565640
N-[(1-benzylindol-3-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 3641081
1-benzyl-3-but-3-enylindole
CID 174396068
[4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium
CID 163717520
methyl N-[2-(1-benzylindol-3-yl)ethyl]carbamate
CID 135031870
4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid
CID 73292047
(2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid
CID 68812969

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide (CID 154585991) is N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCc2cn(Cc3ccccc3)c3ccccc23)/C(Cl)=C\Cl)cc1.
What is the InChIKey of N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide?
The InChIKey is NFQRFVFFDKGMNF-ONUIUJJFSA-N. The full InChI is InChI=1S/C26H24Cl2N2O2S/c1-20-11-13-23(14-12-20)33(31,32)30(26(28)17-27)16-15-22-19-29(18-21-7-3-2-4-8-21)25-10-6-5-9-24(22)25/h2-14,17,19H,15-16,18H2,1H3/b26-17-.
What are the key properties of N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide?
N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide has a molecular weight of 499.46 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 154585991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).