N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide

C12H16N4O4S — CID 63228502

IUPACN-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)N(C)C(C)CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4S/c1-9(6-7-13)15(3)21(19,20)10-4-5-11(14-2)12(8-10)16(17)18/h4-5,8-9,14H,6H2,1-3H3
InChIKeyDVOHWZMXTJSVPT-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.56
Rot. Bonds6

About N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide

N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide (PubChem CID 63228502) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
PubChem CID63228502
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC NameN-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)N(C)C(C)CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4S/c1-9(6-7-13)15(3)21(19,20)10-4-5-11(14-2)12(8-10)16(17)18/h4-5,8-9,14H,6H2,1-3H3
InChIKeyDVOHWZMXTJSVPT-UHFFFAOYSA-N
XLogP1.56
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
CID 63224650
N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62162655
N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854127
4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62149032
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129
5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 63224473
N-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 63225052
5-amino-N-(1-cyanopropan-2-yl)-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80747421
N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 63224457
N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62158129
N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 115573675
N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 104554212

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide (CID 63228502) is N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide is CNc1ccc(S(=O)(=O)N(C)C(C)CC#N)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide?
The InChIKey is DVOHWZMXTJSVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-9(6-7-13)15(3)21(19,20)10-4-5-11(14-2)12(8-10)16(17)18/h4-5,8-9,14H,6H2,1-3H3.
What are the key properties of N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide?
N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide has a molecular weight of 312.35 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 63228502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).