4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide

C13H19ClN2O4S — CID 61046671

IUPAC4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCC(N(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C13H19ClN2O4S/c1-9(13(2,3)4)15(5)21(19,20)10-6-7-11(14)12(8-10)16(17)18/h6-9H,1-5H3
InChIKeyHAJULVLGNMPCOV-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.30
Rot. Bonds4

About 4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide

4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 61046671) has the molecular formula C13H19ClN2O4S and a molecular weight of 334.83 g/mol. Its IUPAC name is 4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID61046671
Molecular FormulaC13H19ClN2O4S
Molecular Weight334.83 g/mol
Exact Mass334.08
IUPAC Name4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCC(N(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C13H19ClN2O4S/c1-9(13(2,3)4)15(5)21(19,20)10-6-7-11(14)12(8-10)16(17)18/h6-9H,1-5H3
InChIKeyHAJULVLGNMPCOV-UHFFFAOYSA-N
XLogP3.30
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.30
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-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 115985768
N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide
CID 31391193
4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665
4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 11371456
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
3-amino-N-(3,3-dimethylbutan-2-yl)-4-ethyl-N-methylbenzenesulfonamide
CID 61112938
5,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylpyridine-3-sulfonamide
CID 64608400
4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62149032
4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
CID 42955212
methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate
CID 46633491
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
CID 55556491

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide (CID 61046671) is 4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide is CC(N(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)(C)C.
What is the InChIKey of 4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is HAJULVLGNMPCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O4S/c1-9(13(2,3)4)15(5)21(19,20)10-6-7-11(14)12(8-10)16(17)18/h6-9H,1-5H3.
What are the key properties of 4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide?
4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 334.83 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 61046671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).