N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide

C24H27N3O4S2 — CID 16827943

IUPACN-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)N(CC2CCCO2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H27N3O4S2/c1-17-10-12-19(13-11-17)33(29,30)27-14-4-8-21(27)23(28)26(16-18-6-5-15-31-18)24-25-20-7-2-3-9-22(20)32-24/h2-3,7,9-13,18,21H,4-6,8,14-16H2,1H3
InChIKeyVKTVWCKHSHPTLT-UHFFFAOYSA-N
MW485.63 g/mol
LogP3.97
Rot. Bonds6

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

N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 16827943) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID16827943
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)N(CC2CCCO2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H27N3O4S2/c1-17-10-12-19(13-11-17)33(29,30)27-14-4-8-21(27)23(28)26(16-18-6-5-15-31-18)24-25-20-7-2-3-9-22(20)32-24/h2-3,7,9-13,18,21H,4-6,8,14-16H2,1H3
InChIKeyVKTVWCKHSHPTLT-UHFFFAOYSA-N
XLogP3.97
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 51451929
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16923602
1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925229
1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925209
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-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
CID 16923748
(2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 124728193
(2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40922745
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)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8780893
N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925021
N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35770350

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide (CID 16827943) is N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N(CC2CCCO2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is VKTVWCKHSHPTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-17-10-12-19(13-11-17)33(29,30)27-14-4-8-21(27)23(28)26(16-18-6-5-15-31-18)24-25-20-7-2-3-9-22(20)32-24/h2-3,7,9-13,18,21H,4-6,8,14-16H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 3.97, 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-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16827943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).