4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide

C10H13ClN2O4S — CID 2833646

IUPAC4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13ClN2O4S/c1-3-12(4-2)18(16,17)8-5-6-9(11)10(7-8)13(14)15/h5-7H,3-4H2,1-2H3
InChIKeyPQUNWYHOMQGOAT-UHFFFAOYSA-N
MW292.74 g/mol
LogP2.28
Rot. Bonds5

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

4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 2833646) has the molecular formula C10H13ClN2O4S and a molecular weight of 292.74 g/mol. Its IUPAC name is 4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID2833646
Molecular FormulaC10H13ClN2O4S
Molecular Weight292.74 g/mol
Exact Mass292.03
IUPAC Name4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13ClN2O4S/c1-3-12(4-2)18(16,17)8-5-6-9(11)10(7-8)13(14)15/h5-7H,3-4H2,1-2H3
InChIKeyPQUNWYHOMQGOAT-UHFFFAOYSA-N
XLogP2.28
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 52.28
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

4-Chloro-3-nitrobenzenesulfonamide
CID 7324
2-Chloro-5-nitrobenzenesulfonamide
CID 66784
Benzenesulfonyl fluoride, 4-chloro-3-nitro-
CID 96713
Benzenesulfonyl chloride, 4-chloro-3-nitro-
CID 7323
4-Chloro-3-nitrophenyl methyl sulfone
CID 66796
Benzenesulfonamide, 4-chloro-N-methyl-3-nitro-
CID 67301
Benzenesulfonamide, 4-chloro-3-nitro-N-phenyl-
CID 67302
Benzenesulfonamide, 4-chloro-N,N-dimethyl-3-nitro-
CID 67300
Benzenesulfonic acid, 4-chloro-3-nitro-, sodium salt (1:1)
CID 87246
1-[(4-Chloro-3-nitrophenyl)sulfonyl]-4-methylpiperazine
CID 2842419
Bis(4-chloro-3-nitrophenyl) sulphone
CID 74475
2'-Chloro-3-nitrobenzenesulfonanilide
CID 232034

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide (CID 2833646) is 4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is PQUNWYHOMQGOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4S/c1-3-12(4-2)18(16,17)8-5-6-9(11)10(7-8)13(14)15/h5-7H,3-4H2,1-2H3.
What are the key properties of 4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide?
4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 292.74 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2833646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).