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

C23H30ClN3O7S — CID 3860619

IUPACmethyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)Nc1cc(Cl)c(OC)cc1OC)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H30ClN3O7S/c1-15-8-10-16(11-9-15)35(30,31)27-18(22(28)34-4)7-5-6-12-25-23(29)26-19-13-17(24)20(32-2)14-21(19)33-3/h8-11,13-14,18,27H,5-7,12H2,1-4H3,(H2,25,26,29)
InChIKeyAQPCZVZNTJDOJN-UHFFFAOYSA-N
MW528.03 g/mol
LogP3.48
Rot. Bonds12

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

methyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate (PubChem CID 3860619) has the molecular formula C23H30ClN3O7S and a molecular weight of 528.03 g/mol. Its IUPAC name is methyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
PubChem CID3860619
Molecular FormulaC23H30ClN3O7S
Molecular Weight528.03 g/mol
Exact Mass527.15
IUPAC Namemethyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)Nc1cc(Cl)c(OC)cc1OC)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H30ClN3O7S/c1-15-8-10-16(11-9-15)35(30,31)27-18(22(28)34-4)7-5-6-12-25-23(29)26-19-13-17(24)20(32-2)14-21(19)33-3/h8-11,13-14,18,27H,5-7,12H2,1-4H3,(H2,25,26,29)
InChIKeyAQPCZVZNTJDOJN-UHFFFAOYSA-N
XLogP3.48
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]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 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate
CID 3823342
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
ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3870360
(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
1-(2-methoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea
CID 32545082
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
CID 23246042

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate?
The IUPAC name of methyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate (CID 3860619) is methyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate.
What is the SMILES notation for methyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate?
The canonical SMILES for methyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate is COC(=O)C(CCCCNC(=O)Nc1cc(Cl)c(OC)cc1OC)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate?
The InChIKey is AQPCZVZNTJDOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O7S/c1-15-8-10-16(11-9-15)35(30,31)27-18(22(28)34-4)7-5-6-12-25-23(29)26-19-13-17(24)20(32-2)14-21(19)33-3/h8-11,13-14,18,27H,5-7,12H2,1-4H3,(H2,25,26,29).
What are the key properties of methyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate?
methyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate has a molecular weight of 528.03 g/mol, XLogP of 3.48, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 3860619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).