5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide

C18H24N2O4S — CID 56975509

IUPAC5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide
SMILESCCCCCNc1cc(CO)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C18H24N2O4S/c1-2-3-7-10-20-16-11-14(13-21)12-17(25(19,22)23)18(16)24-15-8-5-4-6-9-15/h4-6,8-9,11-12,20-21H,2-3,7,10,13H2,1H3,(H2,19,22,23)
InChIKeyVNSZQWXSTWNZFT-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.22
Rot. Bonds9

About 5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide

5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide (PubChem CID 56975509) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide
PubChem CID56975509
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide
SMILESCCCCCNc1cc(CO)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C18H24N2O4S/c1-2-3-7-10-20-16-11-14(13-21)12-17(25(19,22)23)18(16)24-15-8-5-4-6-9-15/h4-6,8-9,11-12,20-21H,2-3,7,10,13H2,1H3,(H2,19,22,23)
InChIKeyVNSZQWXSTWNZFT-UHFFFAOYSA-N
XLogP3.22
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide
CID 54029537
5-(hydroxymethyl)-2-phenoxy-3-(prop-2-enylamino)benzenesulfonamide
CID 57324095
3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide
CID 139559227
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
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide?
The IUPAC name of 5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide (CID 56975509) is 5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide.
What is the SMILES notation for 5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide?
The canonical SMILES for 5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide is CCCCCNc1cc(CO)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide?
The InChIKey is VNSZQWXSTWNZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-2-3-7-10-20-16-11-14(13-21)12-17(25(19,22)23)18(16)24-15-8-5-4-6-9-15/h4-6,8-9,11-12,20-21H,2-3,7,10,13H2,1H3,(H2,19,22,23).
What are the key properties of 5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide?
5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide has a molecular weight of 364.47 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide is sourced from PubChem (CID 56975509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).