2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide

C16H16ClN3O6S — CID 139950417

IUPAC2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide
SMILESCS(=O)(=O)Nc1cccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C16H16ClN3O6S/c1-27(24,25)19-11-3-2-4-13(9-11)26-8-7-18-16(21)14-10-12(20(22)23)5-6-15(14)17/h2-6,9-10,19H,7-8H2,1H3,(H,18,21)
InChIKeyASPYGBZSNMMJGW-UHFFFAOYSA-N
MW413.84 g/mol
LogP2.43
Rot. Bonds8

About 2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide

2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide (PubChem CID 139950417) has the molecular formula C16H16ClN3O6S and a molecular weight of 413.84 g/mol. Its IUPAC name is 2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide
PubChem CID139950417
Molecular FormulaC16H16ClN3O6S
Molecular Weight413.84 g/mol
Exact Mass413.04
IUPAC Name2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide
SMILESCS(=O)(=O)Nc1cccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C16H16ClN3O6S/c1-27(24,25)19-11-3-2-4-13(9-11)26-8-7-18-16(21)14-10-12(20(22)23)5-6-15(14)17/h2-6,9-10,19H,7-8H2,1H3,(H,18,21)
InChIKeyASPYGBZSNMMJGW-UHFFFAOYSA-N
XLogP2.43
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate
CID 139950398
N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950400
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493
N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide
CID 139950443
N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950405
N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide
CID 55921133
2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(2-phenoxyethyl)benzamide
CID 26676882
N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide
CID 90576492
2-chloro-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-nitrobenzamide
CID 47064701
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-5-(methanesulfonamido)-N-(3-methoxypropyl)benzamide
CID 53283791
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide (CID 139950417) is 2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide is CS(=O)(=O)Nc1cccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide?
The InChIKey is ASPYGBZSNMMJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O6S/c1-27(24,25)19-11-3-2-4-13(9-11)26-8-7-18-16(21)14-10-12(20(22)23)5-6-15(14)17/h2-6,9-10,19H,7-8H2,1H3,(H,18,21).
What are the key properties of 2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide?
2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide has a molecular weight of 413.84 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide is sourced from PubChem (CID 139950417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).