2-[[2-[bis(2-methylpropyl)amino]-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-3-bromo-1-benzothiophene

C26H31BrF3N2O3S2- — CID 67263668

IUPAC2-[[2-[bis(2-methylpropyl)amino]-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-3-bromo-1-benzothiophene
SMILESCC(C)CN(CC(C)C)C(Cc1ccc(OC(F)(F)F)cc1)CN(c1sc2ccccc2c1Br)S(=O)[O-]
InChIInChI=1S/C26H32BrF3N2O3S2/c1-17(2)14-31(15-18(3)4)20(13-19-9-11-21(12-10-19)35-26(28,29)30)16-32(37(33)34)25-24(27)22-7-5-6-8-23(22)36-25/h5-12,17-18,20H,13-16H2,1-4H3,(H,33,34)/p-1
InChIKeyCEQIWHYIXQIXTH-UHFFFAOYSA-M
MW620.58 g/mol
LogP7.39
Rot. Bonds12

About 2-[[2-[bis(2-methylpropyl)amino]-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-3-bromo-1-benzothiophene

2-[[2-[bis(2-methylpropyl)amino]-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-3-bromo-1-benzothiophene (PubChem CID 67263668) has the molecular formula C26H31BrF3N2O3S2- and a molecular weight of 620.58 g/mol. Its IUPAC name is 2-[[2-[bis(2-methylpropyl)amino]-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-3-bromo-1-benzothiophene.

Molecular Properties

Compound Name2-[[2-[bis(2-methylpropyl)amino]-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-3-bromo-1-benzothiophene
PubChem CID67263668
Molecular FormulaC26H31BrF3N2O3S2-
Molecular Weight620.58 g/mol
Exact Mass619.09
IUPAC Name2-[[2-[bis(2-methylpropyl)amino]-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-3-bromo-1-benzothiophene
SMILESCC(C)CN(CC(C)C)C(Cc1ccc(OC(F)(F)F)cc1)CN(c1sc2ccccc2c1Br)S(=O)[O-]
InChIInChI=1S/C26H32BrF3N2O3S2/c1-17(2)14-31(15-18(3)4)20(13-19-9-11-21(12-10-19)35-26(28,29)30)16-32(37(33)34)25-24(27)22-7-5-6-8-23(22)36-25/h5-12,17-18,20H,13-16H2,1-4H3,(H,33,34)/p-1
InChIKeyCEQIWHYIXQIXTH-UHFFFAOYSA-M
XLogP7.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.58
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(3-bromo-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,3-difluoropyrrolidine
CID 90930433
4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinatoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]thiomorpholine
CID 67263726
3,3-difluoro-1-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]azetidine
CID 67263516
2,6-dimethyl-4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]morpholine
CID 67263603
4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1,1-dioxo-1,4-thiazinane
CID 67263878
2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene
CID 67263732
N-(3-methyl-1-benzothiophen-2-yl)-2-[2-methylpropyl(propyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46834643
2-[benzyl(methyl)amino]-N-(3-bromo-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46830888
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 66907234
2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46833202
1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene
CID 66048084
4-formyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 143748315

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(2-methylpropyl)amino]-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-3-bromo-1-benzothiophene?
The IUPAC name of 2-[[2-[bis(2-methylpropyl)amino]-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-3-bromo-1-benzothiophene (CID 67263668) is 2-[[2-[bis(2-methylpropyl)amino]-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-3-bromo-1-benzothiophene.
What is the SMILES notation for 2-[[2-[bis(2-methylpropyl)amino]-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-3-bromo-1-benzothiophene?
The canonical SMILES for 2-[[2-[bis(2-methylpropyl)amino]-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-3-bromo-1-benzothiophene is CC(C)CN(CC(C)C)C(Cc1ccc(OC(F)(F)F)cc1)CN(c1sc2ccccc2c1Br)S(=O)[O-].
What is the InChIKey of 2-[[2-[bis(2-methylpropyl)amino]-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-3-bromo-1-benzothiophene?
The InChIKey is CEQIWHYIXQIXTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H32BrF3N2O3S2/c1-17(2)14-31(15-18(3)4)20(13-19-9-11-21(12-10-19)35-26(28,29)30)16-32(37(33)34)25-24(27)22-7-5-6-8-23(22)36-25/h5-12,17-18,20H,13-16H2,1-4H3,(H,33,34)/p-1.
What are the key properties of 2-[[2-[bis(2-methylpropyl)amino]-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-3-bromo-1-benzothiophene?
2-[[2-[bis(2-methylpropyl)amino]-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-3-bromo-1-benzothiophene has a molecular weight of 620.58 g/mol, XLogP of 7.39, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(2-methylpropyl)amino]-3-[4-(trifluoromethoxy)phenyl]propyl]-sulfinatoamino]-3-bromo-1-benzothiophene is sourced from PubChem (CID 67263668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).