N-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide

C24H31NO4S — CID 155576135

IUPACN-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(S(=O)(=O)NC2CC2)c1O
InChIInChI=1S/C24H31NO4S/c1-5-6-7-8-17-14-21(26)22(20-13-16(4)9-12-19(20)15(2)3)23(27)24(17)30(28,29)25-18-10-11-18/h9,12-14,18,25-27H,2,5-8,10-11H2,1,3-4H3
InChIKeyPTSUCUUWZXXOQD-UHFFFAOYSA-N
MW429.58 g/mol
LogP5.28
Rot. Bonds9

About N-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide

N-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide (PubChem CID 155576135) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is N-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide
PubChem CID155576135
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC NameN-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(S(=O)(=O)NC2CC2)c1O
InChIInChI=1S/C24H31NO4S/c1-5-6-7-8-17-14-21(26)22(20-13-16(4)9-12-19(20)15(2)3)23(27)24(17)30(28,29)25-18-10-11-18/h9,12-14,18,25-27H,2,5-8,10-11H2,1,3-4H3
InChIKeyPTSUCUUWZXXOQD-UHFFFAOYSA-N
XLogP5.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.58
LogP ≤ 55.28
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

2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid
CID 155576040
4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
CID 155576082
sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate
CID 155576039
N-benzyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide
CID 155576052
2,2,2-trifluoroethyl 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate
CID 155576152
4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
CID 171933983
methyl N-[[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylphenyl]methyl]-N-ethylcarbamate
CID 156715952
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylacetamide
CID 155576051
2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide
CID 155576064
2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-propylbenzene-1,3-diol
CID 59444390
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-2-(furan-2-yl)acetamide
CID 155576199
1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
CID 164848716

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide?
The IUPAC name of N-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide (CID 155576135) is N-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide is C=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(S(=O)(=O)NC2CC2)c1O.
What is the InChIKey of N-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide?
The InChIKey is PTSUCUUWZXXOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-5-6-7-8-17-14-21(26)22(20-13-16(4)9-12-19(20)15(2)3)23(27)24(17)30(28,29)25-18-10-11-18/h9,12-14,18,25-27H,2,5-8,10-11H2,1,3-4H3.
What are the key properties of N-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide?
N-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide has a molecular weight of 429.58 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide is sourced from PubChem (CID 155576135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).