N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide

C17H18N2O2S — CID 2737722

IUPACN-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C17H18N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-11-10-14-12-18-17-5-3-2-4-16(14)17/h2-9,12,18-19H,10-11H2,1H3
InChIKeyVPIUVBLEDIDJQZ-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.00
Rot. Bonds5

About N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide

N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 2737722) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
PubChem CID2737722
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C17H18N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-11-10-14-12-18-17-5-3-2-4-16(14)17/h2-9,12,18-19H,10-11H2,1H3
InChIKeyVPIUVBLEDIDJQZ-UHFFFAOYSA-N
XLogP3.00
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide (CID 2737722) is N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is VPIUVBLEDIDJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-11-10-14-12-18-17-5-3-2-4-16(14)17/h2-9,12,18-19H,10-11H2,1H3.
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide?
N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2737722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).