N,N-dibutyl-4-chloro-3-nitrobenzenesulfonamide

C14H21ClN2O4S — CID 5323285

IUPACN,N-dibutyl-4-chloro-3-nitrobenzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21ClN2O4S/c1-3-5-9-16(10-6-4-2)22(20,21)12-7-8-13(15)14(11-12)17(18)19/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyQWWROXMUIPPNDK-UHFFFAOYSA-N
MW348.85 g/mol
LogP3.84
Rot. Bonds9

About N,N-dibutyl-4-chloro-3-nitrobenzenesulfonamide

N,N-dibutyl-4-chloro-3-nitrobenzenesulfonamide (PubChem CID 5323285) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-3-nitrobenzenesulfonamide
PubChem CID5323285
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC NameN,N-dibutyl-4-chloro-3-nitrobenzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21ClN2O4S/c1-3-5-9-16(10-6-4-2)22(20,21)12-7-8-13(15)14(11-12)17(18)19/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyQWWROXMUIPPNDK-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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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-dibutyl-4-chloro-3-nitrobenzenesulfonamide (CID 5323285) is N,N-dibutyl-4-chloro-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-dibutyl-4-chloro-3-nitrobenzenesulfonamide is CCCCN(CCCC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-dibutyl-4-chloro-3-nitrobenzenesulfonamide?
The InChIKey is QWWROXMUIPPNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O4S/c1-3-5-9-16(10-6-4-2)22(20,21)12-7-8-13(15)14(11-12)17(18)19/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of N,N-dibutyl-4-chloro-3-nitrobenzenesulfonamide?
N,N-dibutyl-4-chloro-3-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-4-chloro-3-nitrobenzenesulfonamide is sourced from PubChem (CID 5323285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).