3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide

C11H15ClN2O4S — CID 8777755

IUPAC3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15ClN2O4S/c1-4-13(5-2)19(17,18)9-6-10(12)8(3)11(7-9)14(15)16/h6-7H,4-5H2,1-3H3
InChIKeyYGZKUQIBPFYYGF-UHFFFAOYSA-N
MW306.77 g/mol
LogP2.59
Rot. Bonds5

About 3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide

3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 8777755) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is 3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
PubChem CID8777755
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15ClN2O4S/c1-4-13(5-2)19(17,18)9-6-10(12)8(3)11(7-9)14(15)16/h6-7H,4-5H2,1-3H3
InChIKeyYGZKUQIBPFYYGF-UHFFFAOYSA-N
XLogP2.59
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 52.59
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

2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide
CID 8800483
N-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide
CID 8797023
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide
CID 8800440
3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 8512046
3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 8796570
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26967231
3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 9190935
3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
CID 55556491
3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide
CID 38893102
N,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 24580934

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide (CID 8777755) is 3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is YGZKUQIBPFYYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-4-13(5-2)19(17,18)9-6-10(12)8(3)11(7-9)14(15)16/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide?
3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 306.77 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 8777755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).