N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide

C14H21ClN2O4S — CID 7574217

IUPACN,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21ClN2O4S/c1-3-5-9-16(10-6-4-2)22(20,21)14-11-12(15)7-8-13(14)17(18)19/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyDIDBNCKLEYKLOY-UHFFFAOYSA-N
MW348.85 g/mol
LogP3.84
Rot. Bonds9

About N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide

N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide (PubChem CID 7574217) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide
PubChem CID7574217
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC NameN,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21ClN2O4S/c1-3-5-9-16(10-6-4-2)22(20,21)14-11-12(15)7-8-13(14)17(18)19/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyDIDBNCKLEYKLOY-UHFFFAOYSA-N
XLogP3.84
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide
CID 80669261
5-bromo-N-butyl-N-methyl-2-nitrobenzenesulfonamide
CID 54902614
2-(N-butyl-5-chloro-2-nitroanilino)ethanol
CID 113316454
(1R)-1-(5-chloro-2-nitrophenyl)pentan-1-amine
CID 171206387
5-chloro-2-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994172
3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide
CID 82855298
4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 61447205
4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide
CID 81042152
4-chloro-N,N-dihexylbenzenesulfonamide
CID 3310777
N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide
CID 120664211
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide
CID 63391034

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide?
The IUPAC name of N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide (CID 7574217) is N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide?
The canonical SMILES for N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide is CCCCN(CCCC)S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide?
The InChIKey is DIDBNCKLEYKLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O4S/c1-3-5-9-16(10-6-4-2)22(20,21)14-11-12(15)7-8-13(14)17(18)19/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide?
N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide has a molecular weight of 348.85 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 7574217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).