4-[4-(pentylamino)phenyl]sulfonylaniline

C17H22N2O2S — CID 125465221

IUPAC4-[4-(pentylamino)phenyl]sulfonylaniline
SMILESCCCCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C17H22N2O2S/c1-2-3-4-13-19-15-7-11-17(12-8-15)22(20,21)16-9-5-14(18)6-10-16/h5-12,19H,2-4,13,18H2,1H3
InChIKeySBPTZSBRVVMHPZ-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.70
Rot. Bonds7

About 4-[4-(pentylamino)phenyl]sulfonylaniline

4-[4-(pentylamino)phenyl]sulfonylaniline (PubChem CID 125465221) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-[4-(pentylamino)phenyl]sulfonylaniline.

Molecular Properties

Compound Name4-[4-(pentylamino)phenyl]sulfonylaniline
PubChem CID125465221
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name4-[4-(pentylamino)phenyl]sulfonylaniline
SMILESCCCCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C17H22N2O2S/c1-2-3-4-13-19-15-7-11-17(12-8-15)22(20,21)16-9-5-14(18)6-10-16/h5-12,19H,2-4,13,18H2,1H3
InChIKeySBPTZSBRVVMHPZ-UHFFFAOYSA-N
XLogP3.70
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(pentylamino)phenyl]sulfonylaniline?
The IUPAC name of 4-[4-(pentylamino)phenyl]sulfonylaniline (CID 125465221) is 4-[4-(pentylamino)phenyl]sulfonylaniline.
What is the SMILES notation for 4-[4-(pentylamino)phenyl]sulfonylaniline?
The canonical SMILES for 4-[4-(pentylamino)phenyl]sulfonylaniline is CCCCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[4-(pentylamino)phenyl]sulfonylaniline?
The InChIKey is SBPTZSBRVVMHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-2-3-4-13-19-15-7-11-17(12-8-15)22(20,21)16-9-5-14(18)6-10-16/h5-12,19H,2-4,13,18H2,1H3.
What are the key properties of 4-[4-(pentylamino)phenyl]sulfonylaniline?
4-[4-(pentylamino)phenyl]sulfonylaniline has a molecular weight of 318.44 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pentylamino)phenyl]sulfonylaniline is sourced from PubChem (CID 125465221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).