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

C25H37F3N2O2S2 — CID 25023665

IUPACN-dodecyl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(CNCc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C25H37F3N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-18-30-34(31,32)24-17-16-23(33-24)20-29-19-21-12-14-22(15-13-21)25(26,27)28/h12-17,29-30H,2-11,18-20H2,1H3
InChIKeyNSZZCDXVJKWBSF-UHFFFAOYSA-N
MW518.71 g/mol
LogP7.26
Rot. Bonds17

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

N-dodecyl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide (PubChem CID 25023665) has the molecular formula C25H37F3N2O2S2 and a molecular weight of 518.71 g/mol. Its IUPAC name is N-dodecyl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-dodecyl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide
PubChem CID25023665
Molecular FormulaC25H37F3N2O2S2
Molecular Weight518.71 g/mol
Exact Mass518.22
IUPAC NameN-dodecyl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide
SMILESCCCCCCCCCCCCNS(=O)(=O)c1ccc(CNCc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C25H37F3N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-18-30-34(31,32)24-17-16-23(33-24)20-29-19-21-12-14-22(15-13-21)25(26,27)28/h12-17,29-30H,2-11,18-20H2,1H3
InChIKeyNSZZCDXVJKWBSF-UHFFFAOYSA-N
XLogP7.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-dodecyl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-dodecyl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide (CID 25023665) is N-dodecyl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-dodecyl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-dodecyl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide is CCCCCCCCCCCCNS(=O)(=O)c1ccc(CNCc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of N-dodecyl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide?
The InChIKey is NSZZCDXVJKWBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-18-30-34(31,32)24-17-16-23(33-24)20-29-19-21-12-14-22(15-13-21)25(26,27)28/h12-17,29-30H,2-11,18-20H2,1H3.
What are the key properties of N-dodecyl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide?
N-dodecyl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide has a molecular weight of 518.71 g/mol, XLogP of 7.26, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 25023665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).