methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate

C19H29N3O4S2 — CID 8743486

IUPACmethyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H29N3O4S2/c1-16-7-9-17(10-8-16)28(24,25)22-14-12-21(13-15-22)19(27)20-11-5-3-4-6-18(23)26-2/h7-10H,3-6,11-15H2,1-2H3,(H,20,27)
InChIKeyNVTQKCPUXOGMMR-UHFFFAOYSA-N
MW427.59 g/mol
LogP1.91
Rot. Bonds8

About methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate

methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate (PubChem CID 8743486) has the molecular formula C19H29N3O4S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate
PubChem CID8743486
Molecular FormulaC19H29N3O4S2
Molecular Weight427.59 g/mol
Exact Mass427.16
IUPAC Namemethyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H29N3O4S2/c1-16-7-9-17(10-8-16)28(24,25)22-14-12-21(13-15-22)19(27)20-11-5-3-4-6-18(23)26-2/h7-10H,3-6,11-15H2,1-2H3,(H,20,27)
InChIKeyNVTQKCPUXOGMMR-UHFFFAOYSA-N
XLogP1.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium
CID 8743471
N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743472
4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide
CID 8677210
N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375609
4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8677531
N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8768337
methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate
CID 8698092
methyl 6-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate
CID 9221041
methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate
CID 9221043
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 17376319

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate?
The IUPAC name of methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate (CID 8743486) is methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate is COC(=O)CCCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate?
The InChIKey is NVTQKCPUXOGMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S2/c1-16-7-9-17(10-8-16)28(24,25)22-14-12-21(13-15-22)19(27)20-11-5-3-4-6-18(23)26-2/h7-10H,3-6,11-15H2,1-2H3,(H,20,27).
What are the key properties of methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate?
methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate has a molecular weight of 427.59 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]hexanoate is sourced from PubChem (CID 8743486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).