(2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide

C23H24FN3O4S2 — CID 51451929

IUPAC(2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N(C[C@H]1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C23H24FN3O4S2/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/h1-2,6,8-12,17,20H,3-5,7,13-15H2/t17-,20-/m1/s1
InChIKeyHMSQVWQXRFGUCU-YLJYHZDGSA-N
MW489.59 g/mol
LogP3.80
Rot. Bonds6

About (2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide

(2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 51451929) has the molecular formula C23H24FN3O4S2 and a molecular weight of 489.59 g/mol. Its IUPAC name is (2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID51451929
Molecular FormulaC23H24FN3O4S2
Molecular Weight489.59 g/mol
Exact Mass489.12
IUPAC Name(2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N(C[C@H]1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C23H24FN3O4S2/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/h1-2,6,8-12,17,20H,3-5,7,13-15H2/t17-,20-/m1/s1
InChIKeyHMSQVWQXRFGUCU-YLJYHZDGSA-N
XLogP3.80
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827943
1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925229
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925048
N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925021
1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925209
N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 16862692
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 16862765
N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
CID 16923748
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 16862712
N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 16935055
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16923602
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827985

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide (CID 51451929) is (2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide is O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N(C[C@H]1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of (2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HMSQVWQXRFGUCU-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H24FN3O4S2/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/h1-2,6,8-12,17,20H,3-5,7,13-15H2/t17-,20-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
(2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 489.59 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51451929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).