N-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide

C16H17ClN2O5S — CID 60579062

IUPACN-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCCOc1c(Cl)cccc1NS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C16H17ClN2O5S/c1-4-24-16-13(17)6-5-7-14(16)18-25(22,23)15-9-12(19(20)21)8-10(2)11(15)3/h5-9,18H,4H2,1-3H3
InChIKeyNKBZEZNTOSMNBW-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.06
Rot. Bonds6

About N-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide

N-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 60579062) has the molecular formula C16H17ClN2O5S and a molecular weight of 384.84 g/mol. Its IUPAC name is N-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID60579062
Molecular FormulaC16H17ClN2O5S
Molecular Weight384.84 g/mol
Exact Mass384.05
IUPAC NameN-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCCOc1c(Cl)cccc1NS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C16H17ClN2O5S/c1-4-24-16-13(17)6-5-7-14(16)18-25(22,23)15-9-12(19(20)21)8-10(2)11(15)3/h5-9,18H,4H2,1-3H3
InChIKeyNKBZEZNTOSMNBW-UHFFFAOYSA-N
XLogP4.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 26486969
N-(3-chloro-2-ethoxyphenyl)-4-methylbenzenesulfonamide
CID 169370534
N-(2-fluoro-3-hydroxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 75393186
N-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 75456692
2-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 24510149
4-[(3-chloro-2-ethoxyphenyl)sulfamoyl]benzamide
CID 60578962
N-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 126823955
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 26488410
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
2-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]-N-prop-2-enylbenzamide
CID 40687985
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide (CID 60579062) is N-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide is CCOc1c(Cl)cccc1NS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C.
What is the InChIKey of N-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is NKBZEZNTOSMNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O5S/c1-4-24-16-13(17)6-5-7-14(16)18-25(22,23)15-9-12(19(20)21)8-10(2)11(15)3/h5-9,18H,4H2,1-3H3.
What are the key properties of N-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
N-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 384.84 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 60579062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).