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

C27H29ClN2O2S — CID 11677372

IUPACN-[2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C27H29ClN2O2S/c1-2-3-4-7-20-10-16-23(17-11-20)33(31,32)29-19-18-25-24-8-5-6-9-26(24)30-27(25)21-12-14-22(28)15-13-21/h5-6,8-17,29-30H,2-4,7,18-19H2,1H3
InChIKeyJVKZLEZXLNTXPZ-UHFFFAOYSA-N
MW481.06 g/mol
LogP6.74
Rot. Bonds10

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

N-[2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide (PubChem CID 11677372) has the molecular formula C27H29ClN2O2S and a molecular weight of 481.06 g/mol. Its IUPAC name is N-[2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
PubChem CID11677372
Molecular FormulaC27H29ClN2O2S
Molecular Weight481.06 g/mol
Exact Mass480.16
IUPAC NameN-[2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C27H29ClN2O2S/c1-2-3-4-7-20-10-16-23(17-11-20)33(31,32)29-19-18-25-24-8-5-6-9-26(24)30-27(25)21-12-14-22(28)15-13-21/h5-6,8-17,29-30H,2-4,7,18-19H2,1H3
InChIKeyJVKZLEZXLNTXPZ-UHFFFAOYSA-N
XLogP6.74
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.06
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
The IUPAC name of N-[2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide (CID 11677372) is N-[2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
The InChIKey is JVKZLEZXLNTXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O2S/c1-2-3-4-7-20-10-16-23(17-11-20)33(31,32)29-19-18-25-24-8-5-6-9-26(24)30-27(25)21-12-14-22(28)15-13-21/h5-6,8-17,29-30H,2-4,7,18-19H2,1H3.
What are the key properties of N-[2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide?
N-[2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide has a molecular weight of 481.06 g/mol, XLogP of 6.74, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chlorophenyl)-1H-indol-3-yl]ethyl]-4-pentylbenzenesulfonamide is sourced from PubChem (CID 11677372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).