N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide

C10H13ClN2O4S — CID 42949762

IUPACN-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O4S/c1-3-7(2)12-18(16,17)10-5-4-8(11)6-9(10)13(14)15/h4-7,12H,3H2,1-2H3
InChIKeyKADJUNYDEIPPRZ-UHFFFAOYSA-N
MW292.74 g/mol
LogP2.33
Rot. Bonds5

About N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide

N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide (PubChem CID 42949762) has the molecular formula C10H13ClN2O4S and a molecular weight of 292.74 g/mol. Its IUPAC name is N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide
PubChem CID42949762
Molecular FormulaC10H13ClN2O4S
Molecular Weight292.74 g/mol
Exact Mass292.03
IUPAC NameN-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O4S/c1-3-7(2)12-18(16,17)10-5-4-8(11)6-9(10)13(14)15/h4-7,12H,3H2,1-2H3
InChIKeyKADJUNYDEIPPRZ-UHFFFAOYSA-N
XLogP2.33
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 52.33
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

N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide
CID 65193944
4-chloro-N-(4-hydroxy-3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115754829
4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide
CID 61124832
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240
4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62665331
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide
CID 167874755
4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide
CID 55682100
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
N-butan-2-yl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142187
4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 43502280
N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 106442002

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide?
The IUPAC name of N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide (CID 42949762) is N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide is CCC(C)NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide?
The InChIKey is KADJUNYDEIPPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4S/c1-3-7(2)12-18(16,17)10-5-4-8(11)6-9(10)13(14)15/h4-7,12H,3H2,1-2H3.
What are the key properties of N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide?
N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide has a molecular weight of 292.74 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 42949762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).