N-[5-(4-butoxy-3-hydroxyanilino)pentyl]propane-2-sulfonamide

C18H32N2O4S — CID 70939723

IUPACN-[5-(4-butoxy-3-hydroxyanilino)pentyl]propane-2-sulfonamide
SMILESCCCCOc1ccc(NCCCCCNS(=O)(=O)C(C)C)cc1O
InChIInChI=1S/C18H32N2O4S/c1-4-5-13-24-18-10-9-16(14-17(18)21)19-11-7-6-8-12-20-25(22,23)15(2)3/h9-10,14-15,19-21H,4-8,11-13H2,1-3H3
InChIKeyOOBFFWWGFOAHID-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.48
Rot. Bonds13

About N-[5-(4-butoxy-3-hydroxyanilino)pentyl]propane-2-sulfonamide

N-[5-(4-butoxy-3-hydroxyanilino)pentyl]propane-2-sulfonamide (PubChem CID 70939723) has the molecular formula C18H32N2O4S and a molecular weight of 372.53 g/mol. Its IUPAC name is N-[5-(4-butoxy-3-hydroxyanilino)pentyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-(4-butoxy-3-hydroxyanilino)pentyl]propane-2-sulfonamide
PubChem CID70939723
Molecular FormulaC18H32N2O4S
Molecular Weight372.53 g/mol
Exact Mass372.21
IUPAC NameN-[5-(4-butoxy-3-hydroxyanilino)pentyl]propane-2-sulfonamide
SMILESCCCCOc1ccc(NCCCCCNS(=O)(=O)C(C)C)cc1O
InChIInChI=1S/C18H32N2O4S/c1-4-5-13-24-18-10-9-16(14-17(18)21)19-11-7-6-8-12-20-25(22,23)15(2)3/h9-10,14-15,19-21H,4-8,11-13H2,1-3H3
InChIKeyOOBFFWWGFOAHID-UHFFFAOYSA-N
XLogP3.48
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-(3,4-diethoxyanilino)pentyl]propane-2-sulfonamide
CID 59549730
N-[5-(4-bromoanilino)pentyl]propane-2-sulfonamide
CID 70938775
2-methoxy-5-(pentylamino)benzenesulfonamide
CID 143880253
N-[5-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)amino]pentyl]propane-2-sulfonamide
CID 59230593
4-(dodecylamino)-2-hydroxybenzoic acid
CID 150878020
N-methyl-N-[4-[5-(propan-2-ylsulfonylamino)pentylamino]phenyl]acetamide
CID 70939605
5-[(4-aminocyclohexyl)methylamino]-2-butoxyphenol
CID 59230219
N-butyl-3,4-dipropoxyaniline
CID 83961551
4-nonoxybenzene-1,3-diol
CID 66563301
4-(butylamino)-2-hydroxybenzoic acid;sulfuric acid
CID 68720617
2-methyl-5-(pentylamino)benzenesulfonamide
CID 28653503
5-(1-aminoethyl)-2-heptoxyphenol
CID 67604172

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-butoxy-3-hydroxyanilino)pentyl]propane-2-sulfonamide?
The IUPAC name of N-[5-(4-butoxy-3-hydroxyanilino)pentyl]propane-2-sulfonamide (CID 70939723) is N-[5-(4-butoxy-3-hydroxyanilino)pentyl]propane-2-sulfonamide.
What is the SMILES notation for N-[5-(4-butoxy-3-hydroxyanilino)pentyl]propane-2-sulfonamide?
The canonical SMILES for N-[5-(4-butoxy-3-hydroxyanilino)pentyl]propane-2-sulfonamide is CCCCOc1ccc(NCCCCCNS(=O)(=O)C(C)C)cc1O.
What is the InChIKey of N-[5-(4-butoxy-3-hydroxyanilino)pentyl]propane-2-sulfonamide?
The InChIKey is OOBFFWWGFOAHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4S/c1-4-5-13-24-18-10-9-16(14-17(18)21)19-11-7-6-8-12-20-25(22,23)15(2)3/h9-10,14-15,19-21H,4-8,11-13H2,1-3H3.
What are the key properties of N-[5-(4-butoxy-3-hydroxyanilino)pentyl]propane-2-sulfonamide?
N-[5-(4-butoxy-3-hydroxyanilino)pentyl]propane-2-sulfonamide has a molecular weight of 372.53 g/mol, XLogP of 3.48, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-butoxy-3-hydroxyanilino)pentyl]propane-2-sulfonamide is sourced from PubChem (CID 70939723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).