sodium (2,6-dichlorophenyl)-[4-(pentoxycarbonylamino)phenyl]sulfonylazanide

C18H19Cl2N2NaO4S — CID 140902040

IUPACsodium (2,6-dichlorophenyl)-[4-(pentoxycarbonylamino)phenyl]sulfonylazanide
SMILESCCCCCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2c(Cl)cccc2Cl)cc1.[Na+]
InChIInChI=1S/C18H19Cl2N2O4S.Na/c1-2-3-4-12-26-18(23)21-13-8-10-14(11-9-13)27(24,25)22-17-15(19)6-5-7-16(17)20;/h5-11H,2-4,12H2,1H3,(H,21,23);/q-1;+1
InChIKeyFLKATMPQSJPQRZ-UHFFFAOYSA-N
MW453.32 g/mol
LogP3.13
Rot. Bonds8

About sodium (2,6-dichlorophenyl)-[4-(pentoxycarbonylamino)phenyl]sulfonylazanide

sodium (2,6-dichlorophenyl)-[4-(pentoxycarbonylamino)phenyl]sulfonylazanide (PubChem CID 140902040) has the molecular formula C18H19Cl2N2NaO4S and a molecular weight of 453.32 g/mol. Its IUPAC name is sodium (2,6-dichlorophenyl)-[4-(pentoxycarbonylamino)phenyl]sulfonylazanide.

Molecular Properties

Compound Namesodium (2,6-dichlorophenyl)-[4-(pentoxycarbonylamino)phenyl]sulfonylazanide
PubChem CID140902040
Molecular FormulaC18H19Cl2N2NaO4S
Molecular Weight453.32 g/mol
Exact Mass452.03
IUPAC Namesodium (2,6-dichlorophenyl)-[4-(pentoxycarbonylamino)phenyl]sulfonylazanide
SMILESCCCCCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2c(Cl)cccc2Cl)cc1.[Na+]
InChIInChI=1S/C18H19Cl2N2O4S.Na/c1-2-3-4-12-26-18(23)21-13-8-10-14(11-9-13)27(24,25)22-17-15(19)6-5-7-16(17)20;/h5-11H,2-4,12H2,1H3,(H,21,23);/q-1;+1
InChIKeyFLKATMPQSJPQRZ-UHFFFAOYSA-N
XLogP3.13
TPSA86.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptyl N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]carbamate
CID 2250939
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
pentyl N-[4-(phenylsulfamoyl)phenyl]carbamate
CID 2249987
dodecyl N-phenylcarbamate
CID 521818
octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate
CID 19594257
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
hexyl N-(3-chloro-2-hydroxyphenyl)carbamate
CID 69009032
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
octyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 54463320

Frequently Asked Questions

What is the IUPAC name of sodium (2,6-dichlorophenyl)-[4-(pentoxycarbonylamino)phenyl]sulfonylazanide?
The IUPAC name of sodium (2,6-dichlorophenyl)-[4-(pentoxycarbonylamino)phenyl]sulfonylazanide (CID 140902040) is sodium (2,6-dichlorophenyl)-[4-(pentoxycarbonylamino)phenyl]sulfonylazanide.
What is the SMILES notation for sodium (2,6-dichlorophenyl)-[4-(pentoxycarbonylamino)phenyl]sulfonylazanide?
The canonical SMILES for sodium (2,6-dichlorophenyl)-[4-(pentoxycarbonylamino)phenyl]sulfonylazanide is CCCCCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2c(Cl)cccc2Cl)cc1.[Na+].
What is the InChIKey of sodium (2,6-dichlorophenyl)-[4-(pentoxycarbonylamino)phenyl]sulfonylazanide?
The InChIKey is FLKATMPQSJPQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N2O4S.Na/c1-2-3-4-12-26-18(23)21-13-8-10-14(11-9-13)27(24,25)22-17-15(19)6-5-7-16(17)20;/h5-11H,2-4,12H2,1H3,(H,21,23);/q-1;+1.
What are the key properties of sodium (2,6-dichlorophenyl)-[4-(pentoxycarbonylamino)phenyl]sulfonylazanide?
sodium (2,6-dichlorophenyl)-[4-(pentoxycarbonylamino)phenyl]sulfonylazanide has a molecular weight of 453.32 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2,6-dichlorophenyl)-[4-(pentoxycarbonylamino)phenyl]sulfonylazanide is sourced from PubChem (CID 140902040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).