N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

C21H20FN3O4S2 — CID 32622707

IUPACN-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)Nc2nc(-c3cccc(F)c3)cs2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H20FN3O4S2/c1-29-18-8-7-15(12-19(18)31(27,28)25-9-2-3-10-25)20(26)24-21-23-17(13-30-21)14-5-4-6-16(22)11-14/h4-8,11-13H,2-3,9-10H2,1H3,(H,23,24,26)
InChIKeyOCTZGQZLLORNPY-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.99
Rot. Bonds6

About N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 32622707) has the molecular formula C21H20FN3O4S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID32622707
Molecular FormulaC21H20FN3O4S2
Molecular Weight461.54 g/mol
Exact Mass461.09
IUPAC NameN-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)Nc2nc(-c3cccc(F)c3)cs2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H20FN3O4S2/c1-29-18-8-7-15(12-19(18)31(27,28)25-9-2-3-10-25)20(26)24-21-23-17(13-30-21)14-5-4-6-16(22)11-14/h4-8,11-13H,2-3,9-10H2,1H3,(H,23,24,26)
InChIKeyOCTZGQZLLORNPY-UHFFFAOYSA-N
XLogP3.99
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 32622585
3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 16561590
N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2634004
4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 55334199
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide
CID 32623148
4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55596810
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-(methanesulfonamido)benzamide
CID 51112118
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 16832294
4-methoxy-N-(2-phenylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26727465
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-(methylsulfonylmethyl)benzamide
CID 36539422
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 4188572
2-(5-acetyl-2-methoxyphenyl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 32622617

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (CID 32622707) is N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C(=O)Nc2nc(-c3cccc(F)c3)cs2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is OCTZGQZLLORNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S2/c1-29-18-8-7-15(12-19(18)31(27,28)25-9-2-3-10-25)20(26)24-21-23-17(13-30-21)14-5-4-6-16(22)11-14/h4-8,11-13H,2-3,9-10H2,1H3,(H,23,24,26).
What are the key properties of N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 461.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 32622707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).