2-chloro-2-[5-(hexadecylsulfonylamino)-3-morpholin-4-yl-1,2,4-triazol-1-yl]-4,4-dimethyl-3-oxo-N-phenylpentanamide

C35H57ClN6O5S — CID 54332710

IUPAC2-chloro-2-[5-(hexadecylsulfonylamino)-3-morpholin-4-yl-1,2,4-triazol-1-yl]-4,4-dimethyl-3-oxo-N-phenylpentanamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1nc(N2CCOCC2)nn1C(Cl)(C(=O)Nc1ccccc1)C(=O)C(C)(C)C
InChIInChI=1S/C35H57ClN6O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-48(45,46)40-33-38-32(41-24-26-47-27-25-41)39-42(33)35(36,30(43)34(2,3)4)31(44)37-29-22-19-18-20-23-29/h18-20,22-23H,5-17,21,24-28H2,1-4H3,(H,37,44)(H,38,39,40)
InChIKeySZLQGGVBUOVPJP-UHFFFAOYSA-N
MW709.40 g/mol
LogP7.48
Rot. Bonds22

About 2-chloro-2-[5-(hexadecylsulfonylamino)-3-morpholin-4-yl-1,2,4-triazol-1-yl]-4,4-dimethyl-3-oxo-N-phenylpentanamide

2-chloro-2-[5-(hexadecylsulfonylamino)-3-morpholin-4-yl-1,2,4-triazol-1-yl]-4,4-dimethyl-3-oxo-N-phenylpentanamide (PubChem CID 54332710) has the molecular formula C35H57ClN6O5S and a molecular weight of 709.40 g/mol. Its IUPAC name is 2-chloro-2-[5-(hexadecylsulfonylamino)-3-morpholin-4-yl-1,2,4-triazol-1-yl]-4,4-dimethyl-3-oxo-N-phenylpentanamide.

Molecular Properties

Compound Name2-chloro-2-[5-(hexadecylsulfonylamino)-3-morpholin-4-yl-1,2,4-triazol-1-yl]-4,4-dimethyl-3-oxo-N-phenylpentanamide
PubChem CID54332710
Molecular FormulaC35H57ClN6O5S
Molecular Weight709.40 g/mol
Exact Mass708.38
IUPAC Name2-chloro-2-[5-(hexadecylsulfonylamino)-3-morpholin-4-yl-1,2,4-triazol-1-yl]-4,4-dimethyl-3-oxo-N-phenylpentanamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1nc(N2CCOCC2)nn1C(Cl)(C(=O)Nc1ccccc1)C(=O)C(C)(C)C
InChIInChI=1S/C35H57ClN6O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-48(45,46)40-33-38-32(41-24-26-47-27-25-41)39-42(33)35(36,30(43)34(2,3)4)31(44)37-29-22-19-18-20-23-29/h18-20,22-23H,5-17,21,24-28H2,1-4H3,(H,37,44)(H,38,39,40)
InChIKeySZLQGGVBUOVPJP-UHFFFAOYSA-N
XLogP7.48
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.40
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-chloro-2-[5-(hexadecylsulfonylamino)-3-morpholin-4-yl-1,2,4-triazol-1-yl]-4,4-dimethyl-3-oxo-N-phenylpentanamide with MolForge

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Related Compounds

1-[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylurea
CID 141367165
2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide
CID 20573967
3-(octylsulfonylamino)benzoic acid
CID 152726076
2-methyl-N-phenyl-2-trimethylsilylheptanamide
CID 10334484
2-N-hexyl-6-morpholin-4-yl-4-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine
CID 2172668
N-(2-morpholin-4-ylpyrimidin-5-yl)propane-1-sulfonamide
CID 71790207
2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
CID 88747731
2,2-dimethyl-N-(3-morpholin-4-ylphenyl)propanamide
CID 47342308
2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-2-chloro-N-[3-(4-dodecan-5-ylsulfonylbutanoylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
CID 88507115
6-morpholin-4-yl-N-phenylpyridazine-3-carboxamide
CID 109114518
2,2-dimethyl-N-(6-morpholin-4-yl-3-pyridinyl)propanamide
CID 11391397
2-amino-N-(6-morpholin-4-yl-3-pyridinyl)-2-phenylpropanamide;dihydrochloride
CID 120595013

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[5-(hexadecylsulfonylamino)-3-morpholin-4-yl-1,2,4-triazol-1-yl]-4,4-dimethyl-3-oxo-N-phenylpentanamide?
The IUPAC name of 2-chloro-2-[5-(hexadecylsulfonylamino)-3-morpholin-4-yl-1,2,4-triazol-1-yl]-4,4-dimethyl-3-oxo-N-phenylpentanamide (CID 54332710) is 2-chloro-2-[5-(hexadecylsulfonylamino)-3-morpholin-4-yl-1,2,4-triazol-1-yl]-4,4-dimethyl-3-oxo-N-phenylpentanamide.
What is the SMILES notation for 2-chloro-2-[5-(hexadecylsulfonylamino)-3-morpholin-4-yl-1,2,4-triazol-1-yl]-4,4-dimethyl-3-oxo-N-phenylpentanamide?
The canonical SMILES for 2-chloro-2-[5-(hexadecylsulfonylamino)-3-morpholin-4-yl-1,2,4-triazol-1-yl]-4,4-dimethyl-3-oxo-N-phenylpentanamide is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1nc(N2CCOCC2)nn1C(Cl)(C(=O)Nc1ccccc1)C(=O)C(C)(C)C.
What is the InChIKey of 2-chloro-2-[5-(hexadecylsulfonylamino)-3-morpholin-4-yl-1,2,4-triazol-1-yl]-4,4-dimethyl-3-oxo-N-phenylpentanamide?
The InChIKey is SZLQGGVBUOVPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57ClN6O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-48(45,46)40-33-38-32(41-24-26-47-27-25-41)39-42(33)35(36,30(43)34(2,3)4)31(44)37-29-22-19-18-20-23-29/h18-20,22-23H,5-17,21,24-28H2,1-4H3,(H,37,44)(H,38,39,40).
What are the key properties of 2-chloro-2-[5-(hexadecylsulfonylamino)-3-morpholin-4-yl-1,2,4-triazol-1-yl]-4,4-dimethyl-3-oxo-N-phenylpentanamide?
2-chloro-2-[5-(hexadecylsulfonylamino)-3-morpholin-4-yl-1,2,4-triazol-1-yl]-4,4-dimethyl-3-oxo-N-phenylpentanamide has a molecular weight of 709.40 g/mol, XLogP of 7.48, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[5-(hexadecylsulfonylamino)-3-morpholin-4-yl-1,2,4-triazol-1-yl]-4,4-dimethyl-3-oxo-N-phenylpentanamide is sourced from PubChem (CID 54332710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).