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

C24H20ClFN4O3S2 — CID 16827999

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(C1CCCN1S(=O)(=O)c1ccc(F)cc1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C24H20ClFN4O3S2/c25-19-5-1-7-21-22(19)28-24(34-21)29(15-16-4-2-12-27-14-16)23(31)20-6-3-13-30(20)35(32,33)18-10-8-17(26)9-11-18/h1-2,4-5,7-12,14,20H,3,6,13,15H2
InChIKeyQCDLLMSNZHFVPZ-UHFFFAOYSA-N
MW531.03 g/mol
LogP4.87
Rot. Bonds6

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

N-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 16827999) has the molecular formula C24H20ClFN4O3S2 and a molecular weight of 531.03 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID16827999
Molecular FormulaC24H20ClFN4O3S2
Molecular Weight531.03 g/mol
Exact Mass530.06
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(C1CCCN1S(=O)(=O)c1ccc(F)cc1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C24H20ClFN4O3S2/c25-19-5-1-7-21-22(19)28-24(34-21)29(15-16-4-2-12-27-14-16)23(31)20-6-3-13-30(20)35(32,33)18-10-8-17(26)9-11-18/h1-2,4-5,7-12,14,20H,3,6,13,15H2
InChIKeyQCDLLMSNZHFVPZ-UHFFFAOYSA-N
XLogP4.87
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.03
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16828004
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16925014
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966142
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16828075
1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 43968095
N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16827935
N-(4-chloro-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 43968109
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16827933
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16828675
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827985
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16831515
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41117742

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 16827999) is N-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is O=C(C1CCCN1S(=O)(=O)c1ccc(F)cc1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is QCDLLMSNZHFVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O3S2/c25-19-5-1-7-21-22(19)28-24(34-21)29(15-16-4-2-12-27-14-16)23(31)20-6-3-13-30(20)35(32,33)18-10-8-17(26)9-11-18/h1-2,4-5,7-12,14,20H,3,6,13,15H2.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 531.03 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16827999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).