N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide

C34H28N2O2S — CID 102334571

IUPACN-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#Cc2ccccc2)CC#Cc2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C34H28N2O2S/c1-28-20-22-32(23-21-28)39(37,38)36(24-10-16-29-12-4-2-5-13-29)25-11-17-31-27-35(26-30-14-6-3-7-15-30)34-19-9-8-18-33(31)34/h2-9,12-15,18-23,27H,24-26H2,1H3
InChIKeyNUWNYAGGKHLGDV-UHFFFAOYSA-N
MW528.68 g/mol
LogP6.09
Rot. Bonds6

About N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide

N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide (PubChem CID 102334571) has the molecular formula C34H28N2O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
PubChem CID102334571
Molecular FormulaC34H28N2O2S
Molecular Weight528.68 g/mol
Exact Mass528.19
IUPAC NameN-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#Cc2ccccc2)CC#Cc2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C34H28N2O2S/c1-28-20-22-32(23-21-28)39(37,38)36(24-10-16-29-12-4-2-5-13-29)25-11-17-31-27-35(26-30-14-6-3-7-15-30)34-19-9-8-18-33(31)34/h2-9,12-15,18-23,27H,24-26H2,1H3
InChIKeyNUWNYAGGKHLGDV-UHFFFAOYSA-N
XLogP6.09
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 44517972
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
CID 162416867
CID 162416867
1-[(4-methylphenyl)methyl]indole-3-carbonitrile
CID 82086176
4-methyl-N-(3-naphthalen-1-ylprop-2-ynyl)-N-prop-2-enylbenzenesulfonamide
CID 102032373
N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide
CID 154585991
ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate
CID 56588558
N-[3-(benzenesulfonyl)-5-methylhexa-3,4-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724311
N-[(3E)-3-(benzenesulfonyl)-5-methylhexa-3,5-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724424
N-[(1R)-1-(1-benzylindol-3-yl)-1-phenylethyl]-4-methylbenzenesulfonamide
CID 139148652
N-[(1-benzylindol-3-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 3641081
N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135036563

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The IUPAC name of N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide (CID 102334571) is N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The canonical SMILES for N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC#Cc2ccccc2)CC#Cc2cn(Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The InChIKey is NUWNYAGGKHLGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O2S/c1-28-20-22-32(23-21-28)39(37,38)36(24-10-16-29-12-4-2-5-13-29)25-11-17-31-27-35(26-30-14-6-3-7-15-30)34-19-9-8-18-33(31)34/h2-9,12-15,18-23,27H,24-26H2,1H3.
What are the key properties of N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide has a molecular weight of 528.68 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 102334571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).