2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide

C21H29NO4S — CID 155576064

IUPAC2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1S(=O)(=O)NC(C)C
InChIInChI=1S/C21H29NO4S/c1-5-6-7-10-17-13-18(23)19(16-11-8-9-15(4)12-16)20(24)21(17)27(25,26)22-14(2)3/h8-9,11-14,22-24H,5-7,10H2,1-4H3
InChIKeyCOEXPBVPUWEHHF-UHFFFAOYSA-N
MW391.53 g/mol
LogP4.49
Rot. Bonds8

About 2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide

2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 155576064) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide
PubChem CID155576064
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1S(=O)(=O)NC(C)C
InChIInChI=1S/C21H29NO4S/c1-5-6-7-10-17-13-18(23)19(16-11-8-9-15(4)12-16)20(24)21(17)27(25,26)22-14(2)3/h8-9,11-14,22-24H,5-7,10H2,1-4H3
InChIKeyCOEXPBVPUWEHHF-UHFFFAOYSA-N
XLogP4.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylacetamide
CID 155576051
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-2-(furan-2-yl)acetamide
CID 155576199
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide
CID 155576188
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 155576089
4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol
CID 155576169
1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione
CID 165175752
5-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]-3H-1,3,4-oxadiazol-2-one
CID 155575423
(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate
CID 166514097
N-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide
CID 155576135
methyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate
CID 156715959
N-benzyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide
CID 155576052
7-hydroxy-2-methyl-8-(3-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one
CID 155459157

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide (CID 155576064) is 2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide is CCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1S(=O)(=O)NC(C)C.
What is the InChIKey of 2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is COEXPBVPUWEHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-5-6-7-10-17-13-18(23)19(16-11-8-9-15(4)12-16)20(24)21(17)27(25,26)22-14(2)3/h8-9,11-14,22-24H,5-7,10H2,1-4H3.
What are the key properties of 2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide?
2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 391.53 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 155576064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).