N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide

C12H15N3O5S — CID 63224457

IUPACN-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C(C)CC#N
InChIInChI=1S/C12H15N3O5S/c1-9(6-7-13)14(2)21(18,19)12-8-10(15(16)17)4-5-11(12)20-3/h4-5,8-9H,6H2,1-3H3
InChIKeyKRSYJFSEKOAVFW-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.53
Rot. Bonds6

About N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide

N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide (PubChem CID 63224457) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
PubChem CID63224457
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC NameN-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C(C)CC#N
InChIInChI=1S/C12H15N3O5S/c1-9(6-7-13)14(2)21(18,19)12-8-10(15(16)17)4-5-11(12)20-3/h4-5,8-9H,6H2,1-3H3
InChIKeyKRSYJFSEKOAVFW-UHFFFAOYSA-N
XLogP1.53
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.53
H-Bond Donors ≤ 50
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-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 115776368
N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 119982430
N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967
N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 78970291
5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 63224473
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
CID 43408385
3-(2-methoxy-4-nitrophenoxy)butanenitrile
CID 114997056
N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 63228502
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119991442
N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide
CID 60604235
2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide
CID 95623653
5-amino-N-(1-cyanopropan-2-yl)-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80747421

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide (CID 63224457) is N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C(C)CC#N.
What is the InChIKey of N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide?
The InChIKey is KRSYJFSEKOAVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-9(6-7-13)14(2)21(18,19)12-8-10(15(16)17)4-5-11(12)20-3/h4-5,8-9H,6H2,1-3H3.
What are the key properties of N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide?
N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide has a molecular weight of 313.34 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 63224457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).