3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide

C14H20N4O2S — CID 106069649

IUPAC3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide
SMILESCCNCc1cc(S(=O)(=O)NCc2cnc[nH]2)ccc1C
InChIInChI=1S/C14H20N4O2S/c1-3-15-7-12-6-14(5-4-11(12)2)21(19,20)18-9-13-8-16-10-17-13/h4-6,8,10,15,18H,3,7,9H2,1-2H3,(H,16,17)
InChIKeyWPRPWWVDBITUEC-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.31
Rot. Bonds7

About 3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide

3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide (PubChem CID 106069649) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide
PubChem CID106069649
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide
SMILESCCNCc1cc(S(=O)(=O)NCc2cnc[nH]2)ccc1C
InChIInChI=1S/C14H20N4O2S/c1-3-15-7-12-6-14(5-4-11(12)2)21(19,20)18-9-13-8-16-10-17-13/h4-6,8,10,15,18H,3,7,9H2,1-2H3,(H,16,17)
InChIKeyWPRPWWVDBITUEC-UHFFFAOYSA-N
XLogP1.31
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 106069613
3-(ethylaminomethyl)-N',N',4-trimethylbenzenesulfonohydrazide
CID 106074785
3-(ethylaminomethyl)-4-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 106059124
4-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)thiophene-2-sulfonamide
CID 106069682
N-(1H-imidazol-5-ylmethyl)-3-methoxybenzenesulfonamide
CID 81258965
3-(ethylaminomethyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 106079964
4-methyl-3-(methylaminomethyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015484
3-(ethylaminomethyl)-N-(1-methoxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 106080626
N-(1H-imidazol-5-ylmethyl)-8-methylquinoline-5-sulfonamide
CID 104774039
2-(ethylaminomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 106066571
4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013274
3-(ethylaminomethyl)-N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide
CID 106068281

Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide (CID 106069649) is 3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide is CCNCc1cc(S(=O)(=O)NCc2cnc[nH]2)ccc1C.
What is the InChIKey of 3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide?
The InChIKey is WPRPWWVDBITUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-3-15-7-12-6-14(5-4-11(12)2)21(19,20)18-9-13-8-16-10-17-13/h4-6,8,10,15,18H,3,7,9H2,1-2H3,(H,16,17).
What are the key properties of 3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide?
3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide has a molecular weight of 308.41 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 106069649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).