1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

C19H23N3O3S2 — CID 2948520

IUPAC1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C19H23N3O3S2/c1-13-8-10-14(11-9-13)27(24,25)22-12-4-6-16(22)18(23)21-19-20-15-5-2-3-7-17(15)26-19/h8-11,16H,2-7,12H2,1H3,(H,20,21,23)
InChIKeyFWYUARUPOFEUNW-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.12
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 2948520) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID2948520
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C19H23N3O3S2/c1-13-8-10-14(11-9-13)27(24,25)22-12-4-6-16(22)18(23)21-19-20-15-5-2-3-7-17(15)26-19/h8-11,16H,2-7,12H2,1H3,(H,20,21,23)
InChIKeyFWYUARUPOFEUNW-UHFFFAOYSA-N
XLogP3.12
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 60572157
1-(4-chlorophenyl)sulfonyl-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-2-carboxamide
CID 16923760
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 39189814
(2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 41166645
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827403
(2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40858724
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827314
1-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827360
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5055376
1-(4-methoxyphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16829109
(2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 33039226

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 2948520) is 1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCCC3)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is FWYUARUPOFEUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-13-8-10-14(11-9-13)27(24,25)22-12-4-6-16(22)18(23)21-19-20-15-5-2-3-7-17(15)26-19/h8-11,16H,2-7,12H2,1H3,(H,20,21,23).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 405.55 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 2948520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).