N-[2-[3-(4-methoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide

C27H37N3O3S — CID 56670054

IUPACN-[2-[3-(4-methoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)n[nH]c2CC(C)C)cc1
InChIInChI=1S/C27H37N3O3S/c1-5-6-7-8-21-9-15-24(16-10-21)34(31,32)28-18-17-25-26(19-20(2)3)29-30-27(25)22-11-13-23(33-4)14-12-22/h9-16,20,28H,5-8,17-19H2,1-4H3,(H,29,30)
InChIKeySANIDMBYLRVMSY-UHFFFAOYSA-N
MW483.68 g/mol
LogP5.54
Rot. Bonds13

About N-[2-[3-(4-methoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide

N-[2-[3-(4-methoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide (PubChem CID 56670054) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is N-[2-[3-(4-methoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(4-methoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide
PubChem CID56670054
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC NameN-[2-[3-(4-methoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)n[nH]c2CC(C)C)cc1
InChIInChI=1S/C27H37N3O3S/c1-5-6-7-8-21-9-15-24(16-10-21)34(31,32)28-18-17-25-26(19-20(2)3)29-30-27(25)22-11-13-23(33-4)14-12-22/h9-16,20,28H,5-8,17-19H2,1-4H3,(H,29,30)
InChIKeySANIDMBYLRVMSY-UHFFFAOYSA-N
XLogP5.54
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(4-methoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide?
The IUPAC name of N-[2-[3-(4-methoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide (CID 56670054) is N-[2-[3-(4-methoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-[2-[3-(4-methoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide?
The canonical SMILES for N-[2-[3-(4-methoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)n[nH]c2CC(C)C)cc1.
What is the InChIKey of N-[2-[3-(4-methoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide?
The InChIKey is SANIDMBYLRVMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-5-6-7-8-21-9-15-24(16-10-21)34(31,32)28-18-17-25-26(19-20(2)3)29-30-27(25)22-11-13-23(33-4)14-12-22/h9-16,20,28H,5-8,17-19H2,1-4H3,(H,29,30).
What are the key properties of N-[2-[3-(4-methoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide?
N-[2-[3-(4-methoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide has a molecular weight of 483.68 g/mol, XLogP of 5.54, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-methoxyphenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide is sourced from PubChem (CID 56670054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).