5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide

C23H27N3O3S — CID 70576430

IUPAC5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide
SMILESCCCCNc1cc(Cc2ccccc2N)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C23H27N3O3S/c1-2-3-13-26-21-15-17(14-18-9-7-8-12-20(18)24)16-22(30(25,27)28)23(21)29-19-10-5-4-6-11-19/h4-12,15-16,26H,2-3,13-14,24H2,1H3,(H2,25,27,28)
InChIKeyJKSXTHVDPWBSBC-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.51
Rot. Bonds9

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

5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide (PubChem CID 70576430) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide
PubChem CID70576430
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide
SMILESCCCCNc1cc(Cc2ccccc2N)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C23H27N3O3S/c1-2-3-13-26-21-15-17(14-18-9-7-8-12-20(18)24)16-22(30(25,27)28)23(21)29-19-10-5-4-6-11-19/h4-12,15-16,26H,2-3,13-14,24H2,1H3,(H2,25,27,28)
InChIKeyJKSXTHVDPWBSBC-UHFFFAOYSA-N
XLogP4.51
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide
CID 57252602
5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide
CID 56975509
3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfinylmethyl)benzenesulfonamide
CID 139559233
3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide
CID 139559227
CID 131864336
CID 131864336
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide
CID 54029537
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
CID 163692324
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide?
The IUPAC name of 5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide (CID 70576430) is 5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide.
What is the SMILES notation for 5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide?
The canonical SMILES for 5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide is CCCCNc1cc(Cc2ccccc2N)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide?
The InChIKey is JKSXTHVDPWBSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-2-3-13-26-21-15-17(14-18-9-7-8-12-20(18)24)16-22(30(25,27)28)23(21)29-19-10-5-4-6-11-19/h4-12,15-16,26H,2-3,13-14,24H2,1H3,(H2,25,27,28).
What are the key properties of 5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide?
5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide has a molecular weight of 425.55 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide is sourced from PubChem (CID 70576430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).