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

C24H26ClN3O5S2 — CID 16925209

IUPAC1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc2sc(N(CC3CCCO3)C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C24H26ClN3O5S2/c1-32-20-7-2-8-21-22(20)26-24(34-21)27(15-17-5-4-14-33-17)23(29)19-6-3-13-28(19)35(30,31)18-11-9-16(25)10-12-18/h2,7-12,17,19H,3-6,13-15H2,1H3
InChIKeySWUDIYBXCAETRS-UHFFFAOYSA-N
MW536.08 g/mol
LogP4.32
Rot. Bonds7

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

1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 16925209) has the molecular formula C24H26ClN3O5S2 and a molecular weight of 536.08 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID16925209
Molecular FormulaC24H26ClN3O5S2
Molecular Weight536.08 g/mol
Exact Mass535.10
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc2sc(N(CC3CCCO3)C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C24H26ClN3O5S2/c1-32-20-7-2-8-21-22(20)26-24(34-21)27(15-17-5-4-14-33-17)23(29)19-6-3-13-28(19)35(30,31)18-11-9-16(25)10-12-18/h2,7-12,17,19H,3-6,13-15H2,1H3
InChIKeySWUDIYBXCAETRS-UHFFFAOYSA-N
XLogP4.32
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.08
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925229
N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827943
(2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 51451929
(2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 124728193
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
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16925112
N-(4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 40966618
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 16863594
2-(2,5-dimethylphenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989690
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(oxolan-2-ylmethyl)acetamide
CID 16849731
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide
CID 44948384

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide (CID 16925209) is 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide is COc1cccc2sc(N(CC3CCCO3)C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)nc12.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is SWUDIYBXCAETRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O5S2/c1-32-20-7-2-8-21-22(20)26-24(34-21)27(15-17-5-4-14-33-17)23(29)19-6-3-13-28(19)35(30,31)18-11-9-16(25)10-12-18/h2,7-12,17,19H,3-6,13-15H2,1H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 536.08 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16925209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).