(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide

C21H26N4O5S — CID 38814292

IUPAC(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide
SMILESCn1ncc2c1CCC[C@@H]2NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26N4O5S/c1-24-17-5-2-4-16(15(17)13-22-24)23-21(26)18-6-3-9-25(18)31(27,28)14-7-8-19-20(12-14)30-11-10-29-19/h7-8,12-13,16,18H,2-6,9-11H2,1H3,(H,23,26)/t16-,18-/m0/s1
InChIKeyOVUFJGIUGMITOM-WMZOPIPTSA-N
MW446.53 g/mol
LogP1.54
Rot. Bonds4

About (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide

(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide (PubChem CID 38814292) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide
PubChem CID38814292
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide
SMILESCn1ncc2c1CCC[C@@H]2NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26N4O5S/c1-24-17-5-2-4-16(15(17)13-22-24)23-21(26)18-6-3-9-25(18)31(27,28)14-7-8-19-20(12-14)30-11-10-29-19/h7-8,12-13,16,18H,2-6,9-11H2,1H3,(H,23,26)/t16-,18-/m0/s1
InChIKeyOVUFJGIUGMITOM-WMZOPIPTSA-N
XLogP1.54
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrrolidine-2-carboxamide
CID 75358107
N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 94145039
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 51711056
(2S)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 95277885
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789
N-(3-acetamidophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 24619600
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 51716492
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropanecarboxamide
CID 42958313
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24619763
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide
CID 30381376
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 30260757
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-quinolin-2-ylpyrrolidine-2-carboxamide
CID 95346621

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide (CID 38814292) is (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide is Cn1ncc2c1CCC[C@@H]2NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is OVUFJGIUGMITOM-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-24-17-5-2-4-16(15(17)13-22-24)23-21(26)18-6-3-9-25(18)31(27,28)14-7-8-19-20(12-14)30-11-10-29-19/h7-8,12-13,16,18H,2-6,9-11H2,1H3,(H,23,26)/t16-,18-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide?
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 38814292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).