N-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide

C30H51N7O4S — CID 142847603

IUPACN-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide
SMILESCCCCCCCC(CC)CN1N=C(c2cc(NS(=O)(=O)N3CCN(CC)CC3)ccc2OCC)NC(=O)/C1=C(\C)N
InChIInChI=1S/C30H51N7O4S/c1-6-10-11-12-13-14-24(7-2)22-37-28(23(5)31)30(38)32-29(33-37)26-21-25(15-16-27(26)41-9-4)34-42(39,40)36-19-17-35(8-3)18-20-36/h15-16,21,24,34H,6-14,17-20,22,31H2,1-5H3,(H,32,33,38)/b28-23-
InChIKeyOPGGXLMOVQFXOG-NFFVHWSESA-N
MW605.85 g/mol
LogP4.05
Rot. Bonds16

About N-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide

N-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide (PubChem CID 142847603) has the molecular formula C30H51N7O4S and a molecular weight of 605.85 g/mol. Its IUPAC name is N-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide
PubChem CID142847603
Molecular FormulaC30H51N7O4S
Molecular Weight605.85 g/mol
Exact Mass605.37
IUPAC NameN-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide
SMILESCCCCCCCC(CC)CN1N=C(c2cc(NS(=O)(=O)N3CCN(CC)CC3)ccc2OCC)NC(=O)/C1=C(\C)N
InChIInChI=1S/C30H51N7O4S/c1-6-10-11-12-13-14-24(7-2)22-37-28(23(5)31)30(38)32-29(33-37)26-21-25(15-16-27(26)41-9-4)34-42(39,40)36-19-17-35(8-3)18-20-36/h15-16,21,24,34H,6-14,17-20,22,31H2,1-5H3,(H,32,33,38)/b28-23-
InChIKeyOPGGXLMOVQFXOG-NFFVHWSESA-N
XLogP4.05
TPSA132.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.85
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide
CID 143306986
(6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one
CID 142183995
N-[4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]piperazine-2-carboxamide
CID 135698368
N-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 6492327
4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 135769663
2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135698301
2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769496
N'-amino-2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylbenzenecarboximidamide
CID 87274597
3-(3-cyclopentyl-2-methyl-8-oxo-3,7-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 142072839
4-ethoxy-N-(3-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769654
3,4-diethoxy-N-(2-ethylhexyl)aniline
CID 63489493
4-ethoxy-N-[2-(4-methoxyphenyl)ethyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769637

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide?
The IUPAC name of N-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide (CID 142847603) is N-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide.
What is the SMILES notation for N-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide?
The canonical SMILES for N-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide is CCCCCCCC(CC)CN1N=C(c2cc(NS(=O)(=O)N3CCN(CC)CC3)ccc2OCC)NC(=O)/C1=C(\C)N.
What is the InChIKey of N-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide?
The InChIKey is OPGGXLMOVQFXOG-NFFVHWSESA-N. The full InChI is InChI=1S/C30H51N7O4S/c1-6-10-11-12-13-14-24(7-2)22-37-28(23(5)31)30(38)32-29(33-37)26-21-25(15-16-27(26)41-9-4)34-42(39,40)36-19-17-35(8-3)18-20-36/h15-16,21,24,34H,6-14,17-20,22,31H2,1-5H3,(H,32,33,38)/b28-23-.
What are the key properties of N-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide?
N-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide has a molecular weight of 605.85 g/mol, XLogP of 4.05, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide is sourced from PubChem (CID 142847603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).