N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide

C10H11N3O4S — CID 62091522

IUPACN-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(CC#N)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O4S/c1-8(6-7-11)12-18(16,17)10-5-3-2-4-9(10)13(14)15/h2-5,8,12H,6H2,1H3
InChIKeyMPHOYLXWYTYTEB-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.18
Rot. Bonds5

About N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide

N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide (PubChem CID 62091522) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
PubChem CID62091522
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC NameN-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(CC#N)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O4S/c1-8(6-7-11)12-18(16,17)10-5-3-2-4-9(10)13(14)15/h2-5,8,12H,6H2,1H3
InChIKeyMPHOYLXWYTYTEB-UHFFFAOYSA-N
XLogP1.18
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 62092809
2-nitro-N-octan-2-ylbenzenesulfonamide
CID 19684217
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
N-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide
CID 122202507
N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 61127909
N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 42999446
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 22200976

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide (CID 62091522) is N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide is CC(CC#N)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide?
The InChIKey is MPHOYLXWYTYTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-8(6-7-11)12-18(16,17)10-5-3-2-4-9(10)13(14)15/h2-5,8,12H,6H2,1H3.
What are the key properties of N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide?
N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide has a molecular weight of 269.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62091522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).