N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide

C12H16N2O3S — CID 61225483

IUPACN-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide
SMILESCCCN(CC#N)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H16N2O3S/c1-3-9-14(10-8-13)18(15,16)12-6-4-11(17-2)5-7-12/h4-7H,3,9-10H2,1-2H3
InChIKeyAIDFTVAAAOPYJQ-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.62
Rot. Bonds6

About N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide

N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide (PubChem CID 61225483) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide
PubChem CID61225483
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide
SMILESCCCN(CC#N)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H16N2O3S/c1-3-9-14(10-8-13)18(15,16)12-6-4-11(17-2)5-7-12/h4-7H,3,9-10H2,1-2H3
InChIKeyAIDFTVAAAOPYJQ-UHFFFAOYSA-N
XLogP1.62
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide
CID 154653299
N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide
CID 94695842
N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide
CID 101372665
N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide
CID 82854137
N-(3-aminopropyl)-N-ethyl-4-methoxybenzenesulfonamide
CID 43136907
N,N-dipropyl-4-(trifluoromethoxy)benzenesulfonamide
CID 17154292
N-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide
CID 3711528
N,N-dibutyl-4-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide
CID 2187490
(E)-N-[4-(dipropylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6259894
N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 4825697
4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide
CID 29050568
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide?
The IUPAC name of N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide (CID 61225483) is N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide?
The canonical SMILES for N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide is CCCN(CC#N)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide?
The InChIKey is AIDFTVAAAOPYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-9-14(10-8-13)18(15,16)12-6-4-11(17-2)5-7-12/h4-7H,3,9-10H2,1-2H3.
What are the key properties of N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide?
N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide is sourced from PubChem (CID 61225483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).