N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide

About N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide (PubChem CID 22950619) has the molecular formula C38H63ClN6O4S and a molecular weight of 735.48 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide.

Molecular Properties

Compound Name	N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide
PubChem CID	22950619
Molecular Formula	C38H63ClN6O4S
Molecular Weight	735.48 g/mol
Exact Mass	734.43
IUPAC Name	N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide
SMILES	CCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChI	InChI=1S/C38H63ClN6O4S/c1-10-12-14-15-16-17-18-19-20-21-22-30(49-29-25-23-28(24-26-29)44-50(47,48)27-13-11-2)34(46)40-38(8,9)37(6,7)35-42-41-33-31(39)32(36(3,4)5)43-45(33)35/h23-26,30,43-44H,10-22,27H2,1-9H3,(H,40,46)
InChIKey	WVLARPUAZPBABC-UHFFFAOYSA-N
XLogP	9.48
TPSA	130.48 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	22
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.48
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide?

The IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide (CID 22950619) is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide.

What is the SMILES notation for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide?

The canonical SMILES for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide is CCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.

What is the InChIKey of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide?

The InChIKey is WVLARPUAZPBABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H63ClN6O4S/c1-10-12-14-15-16-17-18-19-20-21-22-30(49-29-25-23-28(24-26-29)44-50(47,48)27-13-11-2)34(46)40-38(8,9)37(6,7)35-42-41-33-31(39)32(36(3,4)5)43-45(33)35/h23-26,30,43-44H,10-22,27H2,1-9H3,(H,40,46).

What are the key properties of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide?

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide has a molecular weight of 735.48 g/mol, XLogP of 9.48, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide is sourced from PubChem (CID 22950619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).