N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride

C26H27Cl2N3O8S — CID 139576821

IUPACN-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride
SMILESCOc1ccc(COc2ccc(C(=O)NCCNC(=O)NS(=O)(=O)Cl)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H27Cl2N3O8S/c1-36-19-7-3-17(4-8-19)15-38-22-12-11-21(25(32)29-13-14-30-26(33)31-40(28,34)35)23(27)24(22)39-16-18-5-9-20(37-2)10-6-18/h3-12H,13-16H2,1-2H3,(H,29,32)(H2,30,31,33)
InChIKeyMJJHDRNGQCHCNW-UHFFFAOYSA-N
MW612.49 g/mol
LogP4.03
Rot. Bonds13

About N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride

N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride (PubChem CID 139576821) has the molecular formula C26H27Cl2N3O8S and a molecular weight of 612.49 g/mol. Its IUPAC name is N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride.

Molecular Properties

Compound NameN-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride
PubChem CID139576821
Molecular FormulaC26H27Cl2N3O8S
Molecular Weight612.49 g/mol
Exact Mass611.09
IUPAC NameN-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride
SMILESCOc1ccc(COc2ccc(C(=O)NCCNC(=O)NS(=O)(=O)Cl)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H27Cl2N3O8S/c1-36-19-7-3-17(4-8-19)15-38-22-12-11-21(25(32)29-13-14-30-26(33)31-40(28,34)35)23(27)24(22)39-16-18-5-9-20(37-2)10-6-18/h3-12H,13-16H2,1-2H3,(H,29,32)(H2,30,31,33)
InChIKeyMJJHDRNGQCHCNW-UHFFFAOYSA-N
XLogP4.03
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.49
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-methoxy-3,4-bis[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 118460229
(2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid
CID 90395237
2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methylimino-N-propylacetamide
CID 157141760
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 71260018
2-[1-[3-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]propyl]pyrazol-4-yl]-1,3-thiazole-5-carboxamide
CID 167171402
9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid
CID 160853535
N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide
CID 90127260
(2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid
CID 155773364
tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[(2Z)-2-hydrazinyl-2-hydrazinylideneethyl]carbamate
CID 139577017
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 58374002
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-methyl-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]benzamide
CID 142554376
2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide
CID 90127440

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride?
The IUPAC name of N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride (CID 139576821) is N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride.
What is the SMILES notation for N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride?
The canonical SMILES for N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride is COc1ccc(COc2ccc(C(=O)NCCNC(=O)NS(=O)(=O)Cl)c(Cl)c2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride?
The InChIKey is MJJHDRNGQCHCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O8S/c1-36-19-7-3-17(4-8-19)15-38-22-12-11-21(25(32)29-13-14-30-26(33)31-40(28,34)35)23(27)24(22)39-16-18-5-9-20(37-2)10-6-18/h3-12H,13-16H2,1-2H3,(H,29,32)(H2,30,31,33).
What are the key properties of N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride?
N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride has a molecular weight of 612.49 g/mol, XLogP of 4.03, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride is sourced from PubChem (CID 139576821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).