N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide

C20H20F3N3O5S2 — CID 68956147

IUPACN-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)c2c1C[C@@H](N(C)C)CO2
InChIInChI=1S/C20H20F3N3O5S2/c1-26(2)11-8-12-15(29-3)5-4-13(19(12)30-10-11)25-33(27,28)18-7-6-16(32-18)14-9-17(31-24-14)20(21,22)23/h4-7,9,11,25H,8,10H2,1-3H3/t11-/m1/s1
InChIKeyLDSVENCRAHLGFG-LLVKDONJSA-N
MW503.52 g/mol
LogP4.10
Rot. Bonds6

About N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide

N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide (PubChem CID 68956147) has the molecular formula C20H20F3N3O5S2 and a molecular weight of 503.52 g/mol. Its IUPAC name is N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
PubChem CID68956147
Molecular FormulaC20H20F3N3O5S2
Molecular Weight503.52 g/mol
Exact Mass503.08
IUPAC NameN-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)c2c1C[C@@H](N(C)C)CO2
InChIInChI=1S/C20H20F3N3O5S2/c1-26(2)11-8-12-15(29-3)5-4-13(19(12)30-10-11)25-33(27,28)18-7-6-16(32-18)14-9-17(31-24-14)20(21,22)23/h4-7,9,11,25H,8,10H2,1-3H3/t11-/m1/s1
InChIKeyLDSVENCRAHLGFG-LLVKDONJSA-N
XLogP4.10
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methoxy-5-methylphenyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 20935961
N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 68954115
4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide
CID 15949035
2,5-dichloro-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide
CID 68953815
2-cyano-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide
CID 68952502
N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-4-methylnaphthalene-1-sulfonamide
CID 15949694
N-(3-methoxypropyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 20935956
N-(2-methoxyphenyl)-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50839452
trans-(1R,2S)-2-(2-methoxyphenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 67525559
3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
CID 7222334
N-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 2742772
N-butyl-N-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 20935943

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide (CID 68956147) is N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)c2c1C[C@@H](N(C)C)CO2.
What is the InChIKey of N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is LDSVENCRAHLGFG-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20F3N3O5S2/c1-26(2)11-8-12-15(29-3)5-4-13(19(12)30-10-11)25-33(27,28)18-7-6-16(32-18)14-9-17(31-24-14)20(21,22)23/h4-7,9,11,25H,8,10H2,1-3H3/t11-/m1/s1.
What are the key properties of N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 503.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 68956147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).