N,N-bis(2-methylpropyl)-2-nitrobenzenesulfonamide

C14H22N2O4S — CID 604077

IUPACN,N-bis(2-methylpropyl)-2-nitrobenzenesulfonamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4S/c1-11(2)9-15(10-12(3)4)21(19,20)14-8-6-5-7-13(14)16(17)18/h5-8,11-12H,9-10H2,1-4H3
InChIKeyAYEZGXSEMRRPDX-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.90
Rot. Bonds7

About N,N-bis(2-methylpropyl)-2-nitrobenzenesulfonamide

N,N-bis(2-methylpropyl)-2-nitrobenzenesulfonamide (PubChem CID 604077) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is N,N-bis(2-methylpropyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(2-methylpropyl)-2-nitrobenzenesulfonamide
PubChem CID604077
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC NameN,N-bis(2-methylpropyl)-2-nitrobenzenesulfonamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4S/c1-11(2)9-15(10-12(3)4)21(19,20)14-8-6-5-7-13(14)16(17)18/h5-8,11-12H,9-10H2,1-4H3
InChIKeyAYEZGXSEMRRPDX-UHFFFAOYSA-N
XLogP2.90
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.90
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

1-Methyl-4-[(4-nitrophenyl)sulfonyl]piperazine
CID 796442
1-((3-Nitrophenyl)sulfonyl)pyrrolidine
CID 247203
2-Nitrobenzenesulfonamide
CID 138510
4-[(2-Nitrophenyl)sulfonyl]thiomorpholine
CID 700248
N-Hydroxy-2-nitrobenzenesulfonamide
CID 23645544
2-Methyl-1-(4-nitrophenylsulfonyl)piperidine
CID 2842827
1-(3-Nitrophenylsulfonyl)piperidine
CID 300664
N-cyclooctyl-2-nitrobenzenesulfonamide
CID 814232
2-Ethyl-1-[(4-nitrophenyl)sulfonyl]piperidine
CID 2787058
1-(2-Nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 2930302
3-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 3107289
2-Ethyl-1-[(2-nitrophenyl)sulfonyl]piperidine
CID 622835

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methylpropyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N,N-bis(2-methylpropyl)-2-nitrobenzenesulfonamide (CID 604077) is N,N-bis(2-methylpropyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-bis(2-methylpropyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N,N-bis(2-methylpropyl)-2-nitrobenzenesulfonamide is CC(C)CN(CC(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N,N-bis(2-methylpropyl)-2-nitrobenzenesulfonamide?
The InChIKey is AYEZGXSEMRRPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-11(2)9-15(10-12(3)4)21(19,20)14-8-6-5-7-13(14)16(17)18/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of N,N-bis(2-methylpropyl)-2-nitrobenzenesulfonamide?
N,N-bis(2-methylpropyl)-2-nitrobenzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methylpropyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 604077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).