tert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate

C21H36N4O4S — CID 162404971

IUPACtert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate
SMILESCCN(CC)/N=N/c1cc(C)ccc1S(=O)(=O)NC(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N4O4S/c1-9-25(10-2)24-22-17-14-16(5)11-12-19(17)30(27,28)23-18(13-15(3)4)20(26)29-21(6,7)8/h11-12,14-15,18,23H,9-10,13H2,1-8H3/b24-22+
InChIKeyNGZFSHKHHMBHFZ-ZNTNEXAZSA-N
MW440.61 g/mol
LogP4.37
Rot. Bonds10

About tert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate

tert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate (PubChem CID 162404971) has the molecular formula C21H36N4O4S and a molecular weight of 440.61 g/mol. Its IUPAC name is tert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate
PubChem CID162404971
Molecular FormulaC21H36N4O4S
Molecular Weight440.61 g/mol
Exact Mass440.25
IUPAC Nametert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate
SMILESCCN(CC)/N=N/c1cc(C)ccc1S(=O)(=O)NC(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N4O4S/c1-9-25(10-2)24-22-17-14-16(5)11-12-19(17)30(27,28)23-18(13-15(3)4)20(26)29-21(6,7)8/h11-12,14-15,18,23H,9-10,13H2,1-8H3/b24-22+
InChIKeyNGZFSHKHHMBHFZ-ZNTNEXAZSA-N
XLogP4.37
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
tert-butyl (2S)-2-(methanesulfonamido)-4-methylpentanoate
CID 86641981
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738
tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 10767122
tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate
CID 90397184
tert-butyl (2R)-2-[(2-chloro-4-methylphenyl)sulfonylamino]propanoate
CID 80998367
(2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate
CID 6940754
ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 54513375
tert-butyl (2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)anilino]pentanoate
CID 67369418
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
ethyl 2-[(2-amino-4-methylphenyl)sulfonylamino]propanoate
CID 61498584
tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate?
The IUPAC name of tert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate (CID 162404971) is tert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate is CCN(CC)/N=N/c1cc(C)ccc1S(=O)(=O)NC(CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate?
The InChIKey is NGZFSHKHHMBHFZ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C21H36N4O4S/c1-9-25(10-2)24-22-17-14-16(5)11-12-19(17)30(27,28)23-18(13-15(3)4)20(26)29-21(6,7)8/h11-12,14-15,18,23H,9-10,13H2,1-8H3/b24-22+.
What are the key properties of tert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate?
tert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate has a molecular weight of 440.61 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(diethylaminodiazenyl)-4-methylphenyl]sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 162404971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).