ethyl 2-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazin-1-yl]-5-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]benzoate

C43H46Cl3N5O8S — CID 89239864

IUPACethyl 2-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazin-1-yl]-5-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]benzoate
SMILESCCCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=CN(c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(OCCN5CCOCC5)c4c3)cc2C(=O)OCC)C=C(C)N1Cl
InChIInChI=1S/C43H46Cl3N5O8S/c1-4-6-16-49(27-30-10-14-36(44)37(45)23-30)42(53)39-28-50(26-29(3)51(39)46)38-15-12-32(24-35(38)43(54)58-5-2)41(52)47-60(55,56)33-13-11-31-8-7-9-40(34(31)25-33)59-22-19-48-17-20-57-21-18-48/h7-15,23-26,28H,4-6,16-22,27H2,1-3H3,(H,47,52)
InChIKeyGUZVDISGBYHJFB-UHFFFAOYSA-N
MW899.29 g/mol
LogP7.96
Rot. Bonds16

About ethyl 2-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazin-1-yl]-5-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]benzoate

ethyl 2-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazin-1-yl]-5-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]benzoate (PubChem CID 89239864) has the molecular formula C43H46Cl3N5O8S and a molecular weight of 899.29 g/mol. Its IUPAC name is ethyl 2-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazin-1-yl]-5-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazin-1-yl]-5-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]benzoate
PubChem CID89239864
Molecular FormulaC43H46Cl3N5O8S
Molecular Weight899.29 g/mol
Exact Mass897.21
IUPAC Nameethyl 2-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazin-1-yl]-5-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]benzoate
SMILESCCCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=CN(c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(OCCN5CCOCC5)c4c3)cc2C(=O)OCC)C=C(C)N1Cl
InChIInChI=1S/C43H46Cl3N5O8S/c1-4-6-16-49(27-30-10-14-36(44)37(45)23-30)42(53)39-28-50(26-29(3)51(39)46)38-15-12-32(24-35(38)43(54)58-5-2)41(52)47-60(55,56)33-13-11-31-8-7-9-40(34(31)25-33)59-22-19-48-17-20-57-21-18-48/h7-15,23-26,28H,4-6,16-22,27H2,1-3H3,(H,47,52)
InChIKeyGUZVDISGBYHJFB-UHFFFAOYSA-N
XLogP7.96
TPSA138.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.29
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazin-1-yl]-5-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]benzoate with MolForge

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Related Compounds

1-[2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 89239909
N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 70692161
N-(3-morpholin-4-ylpropyl)-4-naphthalen-1-yloxy-N-(pyridin-4-ylmethyl)butanamide
CID 56564245
N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)pentanamide
CID 42701779
4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide
CID 71062341
butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 118183354
4-ethyl-N-(3-morpholin-4-ylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 42705023
2-chloro-N-(3-morpholin-4-ylpropyl)-N-(naphthalen-1-ylmethyl)benzamide
CID 3818075
methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78005462
N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)hexanamide
CID 42701783
3-(ethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)benzamide
CID 56536813
N,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide
CID 78005508

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazin-1-yl]-5-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]benzoate?
The IUPAC name of ethyl 2-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazin-1-yl]-5-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]benzoate (CID 89239864) is ethyl 2-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazin-1-yl]-5-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]benzoate.
What is the SMILES notation for ethyl 2-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazin-1-yl]-5-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]benzoate?
The canonical SMILES for ethyl 2-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazin-1-yl]-5-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]benzoate is CCCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=CN(c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(OCCN5CCOCC5)c4c3)cc2C(=O)OCC)C=C(C)N1Cl.
What is the InChIKey of ethyl 2-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazin-1-yl]-5-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]benzoate?
The InChIKey is GUZVDISGBYHJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46Cl3N5O8S/c1-4-6-16-49(27-30-10-14-36(44)37(45)23-30)42(53)39-28-50(26-29(3)51(39)46)38-15-12-32(24-35(38)43(54)58-5-2)41(52)47-60(55,56)33-13-11-31-8-7-9-40(34(31)25-33)59-22-19-48-17-20-57-21-18-48/h7-15,23-26,28H,4-6,16-22,27H2,1-3H3,(H,47,52).
What are the key properties of ethyl 2-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazin-1-yl]-5-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]benzoate?
ethyl 2-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazin-1-yl]-5-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]benzoate has a molecular weight of 899.29 g/mol, XLogP of 7.96, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazin-1-yl]-5-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]benzoate is sourced from PubChem (CID 89239864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).