methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate

C21H24Cl3N3O5S — CID 3823342

IUPACmethyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)Nc1cc(Cl)c(Cl)cc1Cl)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24Cl3N3O5S/c1-13-6-8-14(9-7-13)33(30,31)27-18(20(28)32-2)5-3-4-10-25-21(29)26-19-12-16(23)15(22)11-17(19)24/h6-9,11-12,18,27H,3-5,10H2,1-2H3,(H2,25,26,29)
InChIKeyCHGWHKWZZILRCV-UHFFFAOYSA-N
MW536.87 g/mol
LogP4.77
Rot. Bonds10

About methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate

methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate (PubChem CID 3823342) has the molecular formula C21H24Cl3N3O5S and a molecular weight of 536.87 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate
PubChem CID3823342
Molecular FormulaC21H24Cl3N3O5S
Molecular Weight536.87 g/mol
Exact Mass535.05
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)Nc1cc(Cl)c(Cl)cc1Cl)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24Cl3N3O5S/c1-13-6-8-14(9-7-13)33(30,31)27-18(20(28)32-2)5-3-4-10-25-21(29)26-19-12-16(23)15(22)11-17(19)24/h6-9,11-12,18,27H,3-5,10H2,1-2H3,(H2,25,26,29)
InChIKeyCHGWHKWZZILRCV-UHFFFAOYSA-N
XLogP4.77
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.87
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3860619
methyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 5155237
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3763308
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate
CID 74225288
(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 3013735
N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide
CID 4427
benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate
CID 14082524
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
CID 23246042
N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide
CID 11164300
5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 107627773

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate (CID 3823342) is methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate is COC(=O)C(CCCCNC(=O)Nc1cc(Cl)c(Cl)cc1Cl)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate?
The InChIKey is CHGWHKWZZILRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl3N3O5S/c1-13-6-8-14(9-7-13)33(30,31)27-18(20(28)32-2)5-3-4-10-25-21(29)26-19-12-16(23)15(22)11-17(19)24/h6-9,11-12,18,27H,3-5,10H2,1-2H3,(H2,25,26,29).
What are the key properties of methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate?
methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate has a molecular weight of 536.87 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate is sourced from PubChem (CID 3823342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).