N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide

C26H37N3O5S — CID 155576188

IUPACN-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1S(=O)(=O)NC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C26H37N3O5S/c1-4-5-6-9-21-18-22(30)24(20-10-7-8-19(2)17-20)25(32)26(21)35(33,34)27-23(31)11-12-29-15-13-28(3)14-16-29/h7-8,10,17-18,30,32H,4-6,9,11-16H2,1-3H3,(H,27,31)
InChIKeyNRJKIUXXJOHVPM-UHFFFAOYSA-N
MW503.67 g/mol
LogP3.25
Rot. Bonds10

About N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide

N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 155576188) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID155576188
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC NameN-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1S(=O)(=O)NC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C26H37N3O5S/c1-4-5-6-9-21-18-22(30)24(20-10-7-8-19(2)17-20)25(32)26(21)35(33,34)27-23(31)11-12-29-15-13-28(3)14-16-29/h7-8,10,17-18,30,32H,4-6,9,11-16H2,1-3H3,(H,27,31)
InChIKeyNRJKIUXXJOHVPM-UHFFFAOYSA-N
XLogP3.25
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide (CID 155576188) is N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide is CCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1S(=O)(=O)NC(=O)CCN1CCN(C)CC1.
What is the InChIKey of N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is NRJKIUXXJOHVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-4-5-6-9-21-18-22(30)24(20-10-7-8-19(2)17-20)25(32)26(21)35(33,34)27-23(31)11-12-29-15-13-28(3)14-16-29/h7-8,10,17-18,30,32H,4-6,9,11-16H2,1-3H3,(H,27,31).
What are the key properties of N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide?
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 503.67 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 155576188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).