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

C11H15ClN2O5S — CID 61045394

IUPAC2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide
SMILESCCCN(CCO)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H15ClN2O5S/c1-2-5-13(6-7-15)20(18,19)11-8-9(14(16)17)3-4-10(11)12/h3-4,8,15H,2,5-7H2,1H3
InChIKeyHMJMFXJZEGFNPA-UHFFFAOYSA-N
MW322.77 g/mol
LogP1.64
Rot. Bonds7

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

2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide (PubChem CID 61045394) has the molecular formula C11H15ClN2O5S and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide
PubChem CID61045394
Molecular FormulaC11H15ClN2O5S
Molecular Weight322.77 g/mol
Exact Mass322.04
IUPAC Name2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide
SMILESCCCN(CCO)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H15ClN2O5S/c1-2-5-13(6-7-15)20(18,19)11-8-9(14(16)17)3-4-10(11)12/h3-4,8,15H,2,5-7H2,1H3
InChIKeyHMJMFXJZEGFNPA-UHFFFAOYSA-N
XLogP1.64
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 51.64
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

4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide
CID 81042152
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-nitrobenzenesulfonamide
CID 54878677
2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 43389502
2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide
CID 62150589
2-amino-N,N-bis(2-hydroxyethyl)-4-nitrobenzenesulfonamide
CID 62147107
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
CID 60747371
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide
CID 61045808
2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid
CID 61008941
3-bromo-N-butyl-4-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 106546170
N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide
CID 114265138
2-chloro-N-(2-hydroxyethyl)-N-pentyl-5-(trifluoromethyl)benzenesulfonamide
CID 74229500

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide (CID 61045394) is 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide is CCCN(CCO)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide?
The InChIKey is HMJMFXJZEGFNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O5S/c1-2-5-13(6-7-15)20(18,19)11-8-9(14(16)17)3-4-10(11)12/h3-4,8,15H,2,5-7H2,1H3.
What are the key properties of 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide?
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide has a molecular weight of 322.77 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide is sourced from PubChem (CID 61045394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).