N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-sulfonamide

C21H21F3N2O4S2 — CID 46834920

IUPACN-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCOCC2)sc2ccccc12
InChIInChI=1S/C21H21F3N2O4S2/c1-15-18-4-2-3-5-19(18)31-20(15)26(32(27,28)25-10-12-29-13-11-25)14-16-6-8-17(9-7-16)30-21(22,23)24/h2-9H,10-14H2,1H3
InChIKeyOGRDKQUZCDHZQO-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.69
Rot. Bonds6

About N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-sulfonamide

N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-sulfonamide (PubChem CID 46834920) has the molecular formula C21H21F3N2O4S2 and a molecular weight of 486.54 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-sulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-sulfonamide
PubChem CID46834920
Molecular FormulaC21H21F3N2O4S2
Molecular Weight486.54 g/mol
Exact Mass486.09
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCOCC2)sc2ccccc12
InChIInChI=1S/C21H21F3N2O4S2/c1-15-18-4-2-3-5-19(18)31-20(15)26(32(27,28)25-10-12-29-13-11-25)14-16-6-8-17(9-7-16)30-21(22,23)24/h2-9H,10-14H2,1H3
InChIKeyOGRDKQUZCDHZQO-UHFFFAOYSA-N
XLogP4.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-sulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-sulfonamide (CID 46834920) is N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-sulfonamide.
What is the SMILES notation for N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-sulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-sulfonamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCOCC2)sc2ccccc12.
What is the InChIKey of N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-sulfonamide?
The InChIKey is OGRDKQUZCDHZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S2/c1-15-18-4-2-3-5-19(18)31-20(15)26(32(27,28)25-10-12-29-13-11-25)14-16-6-8-17(9-7-16)30-21(22,23)24/h2-9H,10-14H2,1H3.
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-sulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-sulfonamide has a molecular weight of 486.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-sulfonamide is sourced from PubChem (CID 46834920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).