N-[4-(1H-indol-3-yl)butyl]-4-pentylbenzenesulfonamide

C23H30N2O2S — CID 24825394

IUPACN-[4-(1H-indol-3-yl)butyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H30N2O2S/c1-2-3-4-9-19-13-15-21(16-14-19)28(26,27)25-17-8-7-10-20-18-24-23-12-6-5-11-22(20)23/h5-6,11-16,18,24-25H,2-4,7-10,17H2,1H3
InChIKeyRKYPODCZFCWBLQ-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.20
Rot. Bonds11

About N-[4-(1H-indol-3-yl)butyl]-4-pentylbenzenesulfonamide

N-[4-(1H-indol-3-yl)butyl]-4-pentylbenzenesulfonamide (PubChem CID 24825394) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is N-[4-(1H-indol-3-yl)butyl]-4-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1H-indol-3-yl)butyl]-4-pentylbenzenesulfonamide
PubChem CID24825394
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC NameN-[4-(1H-indol-3-yl)butyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H30N2O2S/c1-2-3-4-9-19-13-15-21(16-14-19)28(26,27)25-17-8-7-10-20-18-24-23-12-6-5-11-22(20)23/h5-6,11-16,18,24-25H,2-4,7-10,17H2,1H3
InChIKeyRKYPODCZFCWBLQ-UHFFFAOYSA-N
XLogP5.20
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.20
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-[4-(1H-indol-3-yl)butyl]-4-pentylbenzenesulfonamide?
The IUPAC name of N-[4-(1H-indol-3-yl)butyl]-4-pentylbenzenesulfonamide (CID 24825394) is N-[4-(1H-indol-3-yl)butyl]-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-[4-(1H-indol-3-yl)butyl]-4-pentylbenzenesulfonamide?
The canonical SMILES for N-[4-(1H-indol-3-yl)butyl]-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)NCCCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[4-(1H-indol-3-yl)butyl]-4-pentylbenzenesulfonamide?
The InChIKey is RKYPODCZFCWBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-2-3-4-9-19-13-15-21(16-14-19)28(26,27)25-17-8-7-10-20-18-24-23-12-6-5-11-22(20)23/h5-6,11-16,18,24-25H,2-4,7-10,17H2,1H3.
What are the key properties of N-[4-(1H-indol-3-yl)butyl]-4-pentylbenzenesulfonamide?
N-[4-(1H-indol-3-yl)butyl]-4-pentylbenzenesulfonamide has a molecular weight of 398.57 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-indol-3-yl)butyl]-4-pentylbenzenesulfonamide is sourced from PubChem (CID 24825394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).