3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide

C22H26N4O3S — CID 139559227

IUPAC3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide
SMILESCCCCNc1cc(CNc2ccccn2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C22H26N4O3S/c1-2-3-12-24-19-14-17(16-26-21-11-7-8-13-25-21)15-20(30(23,27)28)22(19)29-18-9-5-4-6-10-18/h4-11,13-15,24H,2-3,12,16H2,1H3,(H,25,26)(H2,23,27,28)
InChIKeyNNRXHPQFEHPKML-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.35
Rot. Bonds10

About 3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide

3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide (PubChem CID 139559227) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide
PubChem CID139559227
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide
SMILESCCCCNc1cc(CNc2ccccn2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C22H26N4O3S/c1-2-3-12-24-19-14-17(16-26-21-11-7-8-13-25-21)15-20(30(23,27)28)22(19)29-18-9-5-4-6-10-18/h4-11,13-15,24H,2-3,12,16H2,1H3,(H,25,26)(H2,23,27,28)
InChIKeyNNRXHPQFEHPKML-UHFFFAOYSA-N
XLogP4.35
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide?
The IUPAC name of 3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide (CID 139559227) is 3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide?
The canonical SMILES for 3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide is CCCCNc1cc(CNc2ccccn2)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide?
The InChIKey is NNRXHPQFEHPKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-2-3-12-24-19-14-17(16-26-21-11-7-8-13-25-21)15-20(30(23,27)28)22(19)29-18-9-5-4-6-10-18/h4-11,13-15,24H,2-3,12,16H2,1H3,(H,25,26)(H2,23,27,28).
What are the key properties of 3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide?
3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide has a molecular weight of 426.54 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 139559227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).