N-dodecyl-5-[[(4-methylsulfonylphenyl)methylamino]methyl]thiophene-2-sulfonamide

C25H40N2O4S3 — CID 69156658

IUPACN-dodecyl-5-[[(4-methylsulfonylphenyl)methylamino]methyl]thiophene-2-sulfonamide
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(CNCc2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C25H40N2O4S3/c1-3-4-5-6-7-8-9-10-11-12-19-27-34(30,31)25-18-15-23(32-25)21-26-20-22-13-16-24(17-14-22)33(2,28)29/h13-18,26-27H,3-12,19-21H2,1-2H3
InChIKeyODGBGVNVPAXAJD-UHFFFAOYSA-N
MW528.81 g/mol
LogP5.64
Rot. Bonds18

About N-dodecyl-5-[[(4-methylsulfonylphenyl)methylamino]methyl]thiophene-2-sulfonamide

N-dodecyl-5-[[(4-methylsulfonylphenyl)methylamino]methyl]thiophene-2-sulfonamide (PubChem CID 69156658) has the molecular formula C25H40N2O4S3 and a molecular weight of 528.81 g/mol. Its IUPAC name is N-dodecyl-5-[[(4-methylsulfonylphenyl)methylamino]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-dodecyl-5-[[(4-methylsulfonylphenyl)methylamino]methyl]thiophene-2-sulfonamide
PubChem CID69156658
Molecular FormulaC25H40N2O4S3
Molecular Weight528.81 g/mol
Exact Mass528.22
IUPAC NameN-dodecyl-5-[[(4-methylsulfonylphenyl)methylamino]methyl]thiophene-2-sulfonamide
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(CNCc2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C25H40N2O4S3/c1-3-4-5-6-7-8-9-10-11-12-19-27-34(30,31)25-18-15-23(32-25)21-26-20-22-13-16-24(17-14-22)33(2,28)29/h13-18,26-27H,3-12,19-21H2,1-2H3
InChIKeyODGBGVNVPAXAJD-UHFFFAOYSA-N
XLogP5.64
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.81
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(ethylaminomethyl)-N-(5-methoxypentyl)thiophene-2-sulfonamide
CID 106092710
N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide
CID 69291989
5-(ethylaminomethyl)-N-(4-methylsulfanylbutyl)thiophene-2-sulfonamide
CID 106078061
5-chloro-N-heptylthiophene-2-sulfonamide
CID 19681281
5-methyl-N-pentylthiophene-2-sulfonamide
CID 39791909
5-cyano-N-decylthiophene-2-sulfonamide
CID 106268639
N,N'-bis[3-[(4-methylsulfonylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791342
4-ethyl-N-hexylbenzenesulfonamide
CID 19681236
N-[(4-chlorophenyl)methyl]-5-(ethylaminomethyl)thiophene-2-sulfonamide
CID 106023200
4-[(heptadecylamino)methyl]benzenesulfonic acid
CID 23547340
N-[[4-(hexylsulfamoyl)phenyl]methyl]acetamide
CID 17473598
N-[2-[ethyl(methyl)amino]ethyl]-5-(propylaminomethyl)thiophene-2-sulfonamide
CID 106055808

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-5-[[(4-methylsulfonylphenyl)methylamino]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-dodecyl-5-[[(4-methylsulfonylphenyl)methylamino]methyl]thiophene-2-sulfonamide (CID 69156658) is N-dodecyl-5-[[(4-methylsulfonylphenyl)methylamino]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-dodecyl-5-[[(4-methylsulfonylphenyl)methylamino]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-dodecyl-5-[[(4-methylsulfonylphenyl)methylamino]methyl]thiophene-2-sulfonamide is CCCCCCCCCCCCNS(=O)(=O)c1ccc(CNCc2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of N-dodecyl-5-[[(4-methylsulfonylphenyl)methylamino]methyl]thiophene-2-sulfonamide?
The InChIKey is ODGBGVNVPAXAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O4S3/c1-3-4-5-6-7-8-9-10-11-12-19-27-34(30,31)25-18-15-23(32-25)21-26-20-22-13-16-24(17-14-22)33(2,28)29/h13-18,26-27H,3-12,19-21H2,1-2H3.
What are the key properties of N-dodecyl-5-[[(4-methylsulfonylphenyl)methylamino]methyl]thiophene-2-sulfonamide?
N-dodecyl-5-[[(4-methylsulfonylphenyl)methylamino]methyl]thiophene-2-sulfonamide has a molecular weight of 528.81 g/mol, XLogP of 5.64, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-5-[[(4-methylsulfonylphenyl)methylamino]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 69156658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).