4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide

C12H17ClN2O5S — CID 81042152

IUPAC4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide
SMILESCCCN(CCO)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C12H17ClN2O5S/c1-3-4-14(5-6-16)21(19,20)12-8-11(15(17)18)10(13)7-9(12)2/h7-8,16H,3-6H2,1-2H3
InChIKeyKLKSRVMCNAEGQI-UHFFFAOYSA-N
MW336.80 g/mol
LogP1.95
Rot. Bonds7

About 4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide

4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide (PubChem CID 81042152) has the molecular formula C12H17ClN2O5S and a molecular weight of 336.80 g/mol. Its IUPAC name is 4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide
PubChem CID81042152
Molecular FormulaC12H17ClN2O5S
Molecular Weight336.80 g/mol
Exact Mass336.05
IUPAC Name4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide
SMILESCCCN(CCO)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C12H17ClN2O5S/c1-3-4-14(5-6-16)21(19,20)12-8-11(15(17)18)10(13)7-9(12)2/h7-8,16H,3-6H2,1-2H3
InChIKeyKLKSRVMCNAEGQI-UHFFFAOYSA-N
XLogP1.95
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 51.95
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

2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide
CID 61045394
4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide
CID 115421907
2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 80718138
4-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042974
4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042173
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide
CID 7574217
4-chloro-N-(2-methoxyethyl)-2,5-dimethyl-N-propylbenzenesulfonamide
CID 3868959
ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate
CID 80719162
4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
CID 81041576
N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61448426
4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754467

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide (CID 81042152) is 4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide is CCCN(CCO)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C.
What is the InChIKey of 4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide?
The InChIKey is KLKSRVMCNAEGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O5S/c1-3-4-14(5-6-16)21(19,20)12-8-11(15(17)18)10(13)7-9(12)2/h7-8,16H,3-6H2,1-2H3.
What are the key properties of 4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide?
4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide has a molecular weight of 336.80 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide is sourced from PubChem (CID 81042152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).