N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

C23H20FN3O4S2 — CID 16925021

IUPACN-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(C1CCCN1S(=O)(=O)c1ccc(F)cc1)N(Cc1ccco1)c1nc2ccccc2s1
InChIInChI=1S/C23H20FN3O4S2/c24-16-9-11-18(12-10-16)33(29,30)27-13-3-7-20(27)22(28)26(15-17-5-4-14-31-17)23-25-19-6-1-2-8-21(19)32-23/h1-2,4-6,8-12,14,20H,3,7,13,15H2
InChIKeyKISRTSWQXKMVNI-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.41
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 16925021) has the molecular formula C23H20FN3O4S2 and a molecular weight of 485.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID16925021
Molecular FormulaC23H20FN3O4S2
Molecular Weight485.56 g/mol
Exact Mass485.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(C1CCCN1S(=O)(=O)c1ccc(F)cc1)N(Cc1ccco1)c1nc2ccccc2s1
InChIInChI=1S/C23H20FN3O4S2/c24-16-9-11-18(12-10-16)33(29,30)27-13-3-7-20(27)22(28)26(15-17-5-4-14-31-17)23-25-19-6-1-2-8-21(19)32-23/h1-2,4-6,8-12,14,20H,3,7,13,15H2
InChIKeyKISRTSWQXKMVNI-UHFFFAOYSA-N
XLogP4.41
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40922745
N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16925120
(2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 51451929
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 44949199
N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924922
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16925114
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16925112
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827985
N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
CID 16923748
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935170
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16923602
N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827943

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide (CID 16925021) is N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide is O=C(C1CCCN1S(=O)(=O)c1ccc(F)cc1)N(Cc1ccco1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is KISRTSWQXKMVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4S2/c24-16-9-11-18(12-10-16)33(29,30)27-13-3-7-20(27)22(28)26(15-17-5-4-14-31-17)23-25-19-6-1-2-8-21(19)32-23/h1-2,4-6,8-12,14,20H,3,7,13,15H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 485.56 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16925021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).