3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide

C24H29N3O4S — CID 54029537

IUPAC3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide
SMILESCCCCNc1cc(CNCc2cccc(O)c2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C24H29N3O4S/c1-2-3-12-27-22-14-19(17-26-16-18-8-7-9-20(28)13-18)15-23(32(25,29)30)24(22)31-21-10-5-4-6-11-21/h4-11,13-15,26-28H,2-3,12,16-17H2,1H3,(H2,25,29,30)
InChIKeyLEOZXRXJXJZTDL-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.33
Rot. Bonds11

About 3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide

3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide (PubChem CID 54029537) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide
PubChem CID54029537
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide
SMILESCCCCNc1cc(CNCc2cccc(O)c2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C24H29N3O4S/c1-2-3-12-27-22-14-19(17-26-16-18-8-7-9-20(28)13-18)15-23(32(25,29)30)24(22)31-21-10-5-4-6-11-21/h4-11,13-15,26-28H,2-3,12,16-17H2,1H3,(H2,25,29,30)
InChIKeyLEOZXRXJXJZTDL-UHFFFAOYSA-N
XLogP4.33
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide
CID 56975509
3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide
CID 139559227
5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide
CID 57252602
5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide
CID 70576430
CID 131864336
CID 131864336
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfinylmethyl)benzenesulfonamide
CID 139559233
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
CID 163692324
trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 91697068

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide?
The IUPAC name of 3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide (CID 54029537) is 3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide.
What is the SMILES notation for 3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide?
The canonical SMILES for 3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide is CCCCNc1cc(CNCc2cccc(O)c2)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide?
The InChIKey is LEOZXRXJXJZTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-2-3-12-27-22-14-19(17-26-16-18-8-7-9-20(28)13-18)15-23(32(25,29)30)24(22)31-21-10-5-4-6-11-21/h4-11,13-15,26-28H,2-3,12,16-17H2,1H3,(H2,25,29,30).
What are the key properties of 3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide?
3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide has a molecular weight of 455.58 g/mol, XLogP of 4.33, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide is sourced from PubChem (CID 54029537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).