N-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide

C14H20N2O4S — CID 3711528

IUPACN-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide
SMILESCCCN(CCC#N)S(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C14H20N2O4S/c1-4-9-16(10-5-8-15)21(17,18)14-11-12(19-2)6-7-13(14)20-3/h6-7,11H,4-5,9-10H2,1-3H3
InChIKeyPVUHELTUAWALLD-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.02
Rot. Bonds8

About N-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide

N-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide (PubChem CID 3711528) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide
PubChem CID3711528
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC NameN-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide
SMILESCCCN(CCC#N)S(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C14H20N2O4S/c1-4-9-16(10-5-8-15)21(17,18)14-11-12(19-2)6-7-13(14)20-3/h6-7,11H,4-5,9-10H2,1-3H3
InChIKeyPVUHELTUAWALLD-UHFFFAOYSA-N
XLogP2.02
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dimethoxy-N,N-dipropylbenzenesulfonamide
CID 19682152
5-bromo-2-methoxy-N,N-dipropylbenzenesulfonamide
CID 7749525
2,5-dimethoxy-N-(2-piperazin-1-ylsulfonylethyl)-N-propylbenzenesulfonamide
CID 20971411
N,N-dibutyl-2,4-dimethoxybenzenesulfonamide
CID 19682241
N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide
CID 39419244
5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 43577677
N-(4-ethoxyphenyl)sulfonyl-2,5-dimethoxy-N-propylbenzenesulfonamide
CID 4785615
2-[(2,4-dimethoxyphenyl)sulfonyl-propylamino]acetic acid
CID 61008795
2-[(2,5-dimethoxyphenyl)sulfonyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 32941616
N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide
CID 61225483
ethyl 2,5-dimethoxybenzenesulfonate
CID 164678093
4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide
CID 81440816

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide (CID 3711528) is N-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide is CCCN(CCC#N)S(=O)(=O)c1cc(OC)ccc1OC.
What is the InChIKey of N-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide?
The InChIKey is PVUHELTUAWALLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-4-9-16(10-5-8-15)21(17,18)14-11-12(19-2)6-7-13(14)20-3/h6-7,11H,4-5,9-10H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide?
N-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide has a molecular weight of 312.39 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2,5-dimethoxy-N-propylbenzenesulfonamide is sourced from PubChem (CID 3711528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).