4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide

C12H17ClN2O4S — CID 80709173

IUPAC4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide
SMILESCc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NC(C)C(C)C
InChIInChI=1S/C12H17ClN2O4S/c1-7(2)9(4)14-20(18,19)12-6-11(15(16)17)10(13)5-8(12)3/h5-7,9,14H,1-4H3
InChIKeyVYQVFLMUQPCQKJ-UHFFFAOYSA-N
MW320.80 g/mol
LogP2.88
Rot. Bonds5

About 4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide

4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide (PubChem CID 80709173) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is 4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide
PubChem CID80709173
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Name4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide
SMILESCc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NC(C)C(C)C
InChIInChI=1S/C12H17ClN2O4S/c1-7(2)9(4)14-20(18,19)12-6-11(15(16)17)10(13)5-8(12)3/h5-7,9,14H,1-4H3
InChIKeyVYQVFLMUQPCQKJ-UHFFFAOYSA-N
XLogP2.88
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 52.88
H-Bond Donors ≤ 51
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-(1,3-dihydroxypropan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042974
4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042173
4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665
4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide
CID 106898869
4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 80709341
4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042814
4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115741692
4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
CID 81041576
4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754467
4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 62145119
4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide
CID 115902930
4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide
CID 103816255

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide (CID 80709173) is 4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide is Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NC(C)C(C)C.
What is the InChIKey of 4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide?
The InChIKey is VYQVFLMUQPCQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-7(2)9(4)14-20(18,19)12-6-11(15(16)17)10(13)5-8(12)3/h5-7,9,14H,1-4H3.
What are the key properties of 4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide?
4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide has a molecular weight of 320.80 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 80709173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).