4-amino-N-[(1-octyltriazol-4-yl)methyl]benzenesulfonamide

C17H27N5O2S — CID 46946690

IUPAC4-amino-N-[(1-octyltriazol-4-yl)methyl]benzenesulfonamide
SMILESCCCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1
InChIInChI=1S/C17H27N5O2S/c1-2-3-4-5-6-7-12-22-14-16(20-21-22)13-19-25(23,24)17-10-8-15(18)9-11-17/h8-11,14,19H,2-7,12-13,18H2,1H3
InChIKeyMBHHIKVHTZSFIW-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.70
Rot. Bonds11

About 4-amino-N-[(1-octyltriazol-4-yl)methyl]benzenesulfonamide

4-amino-N-[(1-octyltriazol-4-yl)methyl]benzenesulfonamide (PubChem CID 46946690) has the molecular formula C17H27N5O2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-amino-N-[(1-octyltriazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(1-octyltriazol-4-yl)methyl]benzenesulfonamide
PubChem CID46946690
Molecular FormulaC17H27N5O2S
Molecular Weight365.50 g/mol
Exact Mass365.19
IUPAC Name4-amino-N-[(1-octyltriazol-4-yl)methyl]benzenesulfonamide
SMILESCCCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1
InChIInChI=1S/C17H27N5O2S/c1-2-3-4-5-6-7-12-22-14-16(20-21-22)13-19-25(23,24)17-10-8-15(18)9-11-17/h8-11,14,19H,2-7,12-13,18H2,1H3
InChIKeyMBHHIKVHTZSFIW-UHFFFAOYSA-N
XLogP2.70
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-N-[(1-octyltriazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[(1-octyltriazol-4-yl)methyl]benzenesulfonamide (CID 46946690) is 4-amino-N-[(1-octyltriazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(1-octyltriazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[(1-octyltriazol-4-yl)methyl]benzenesulfonamide is CCCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1.
What is the InChIKey of 4-amino-N-[(1-octyltriazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is MBHHIKVHTZSFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2S/c1-2-3-4-5-6-7-12-22-14-16(20-21-22)13-19-25(23,24)17-10-8-15(18)9-11-17/h8-11,14,19H,2-7,12-13,18H2,1H3.
What are the key properties of 4-amino-N-[(1-octyltriazol-4-yl)methyl]benzenesulfonamide?
4-amino-N-[(1-octyltriazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 365.50 g/mol, XLogP of 2.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1-octyltriazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 46946690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).