(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide

C19H18F3N3O5S2 — CID 39054968

IUPAC(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc3ccc(OCC(F)(F)F)cc3s2)cc1
InChIInChI=1S/C19H18F3N3O5S2/c1-11(25-32(27,28)14-6-3-12(29-2)4-7-14)17(26)24-18-23-15-8-5-13(9-16(15)31-18)30-10-19(20,21)22/h3-9,11,25H,10H2,1-2H3,(H,23,24,26)/t11-/m0/s1
InChIKeyVHQQSZXGSWPROR-NSHDSACASA-N
MW489.50 g/mol
LogP3.55
Rot. Bonds8

About (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide (PubChem CID 39054968) has the molecular formula C19H18F3N3O5S2 and a molecular weight of 489.50 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide
PubChem CID39054968
Molecular FormulaC19H18F3N3O5S2
Molecular Weight489.50 g/mol
Exact Mass489.06
IUPAC Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc3ccc(OCC(F)(F)F)cc3s2)cc1
InChIInChI=1S/C19H18F3N3O5S2/c1-11(25-32(27,28)14-6-3-12(29-2)4-7-14)17(26)24-18-23-15-8-5-13(9-16(15)31-18)30-10-19(20,21)22/h3-9,11,25H,10H2,1-2H3,(H,23,24,26)/t11-/m0/s1
InChIKeyVHQQSZXGSWPROR-NSHDSACASA-N
XLogP3.55
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 40972942
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 42889912
1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 119719194
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
2-amino-2-methyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pentanamide;hydrochloride
CID 119719229
4-ethyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide
CID 39051458
2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 39055134
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(propan-2-ylsulfamoyl)benzamide
CID 24568248
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 884256
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(propan-2-ylsulfamoyl)benzamide
CID 17473219
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
(2S)-2-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylpentanamide
CID 61173509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide (CID 39054968) is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc3ccc(OCC(F)(F)F)cc3s2)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is VHQQSZXGSWPROR-NSHDSACASA-N. The full InChI is InChI=1S/C19H18F3N3O5S2/c1-11(25-32(27,28)14-6-3-12(29-2)4-7-14)17(26)24-18-23-15-8-5-13(9-16(15)31-18)30-10-19(20,21)22/h3-9,11,25H,10H2,1-2H3,(H,23,24,26)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide?
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 489.50 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 39054968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).