[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone

C21H21ClN4O3S — CID 22710734

IUPAC[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)CNC2)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIInChI=1S/C21H21ClN4O3S/c22-18-3-4-19-16(10-18)11-20(24-19)30(28,29)26-7-5-25(6-8-26)21(27)14-1-2-15-12-23-13-17(15)9-14/h1-4,9-11,23-24H,5-8,12-13H2
InChIKeyNDSIBARVUKTQQQ-UHFFFAOYSA-N
MW444.94 g/mol
LogP2.57
Rot. Bonds3

About [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone

[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone (PubChem CID 22710734) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone
PubChem CID22710734
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)CNC2)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIInChI=1S/C21H21ClN4O3S/c22-18-3-4-19-16(10-18)11-20(24-19)30(28,29)26-7-5-25(6-8-26)21(27)14-1-2-15-12-23-13-17(15)9-14/h1-4,9-11,23-24H,5-8,12-13H2
InChIKeyNDSIBARVUKTQQQ-UHFFFAOYSA-N
XLogP2.57
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate
CID 22710672
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone
CID 139897694
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone
CID 139898155
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone
CID 139897535
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]methanone
CID 22709889
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone
CID 22711289
tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate
CID 139897752
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone
CID 22710388
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9368898
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone
CID 22711111
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9326993
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione
CID 139897470

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone?
The IUPAC name of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone (CID 22710734) is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone.
What is the SMILES notation for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone?
The canonical SMILES for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone is O=C(c1ccc2c(c1)CNC2)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1.
What is the InChIKey of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone?
The InChIKey is NDSIBARVUKTQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c22-18-3-4-19-16(10-18)11-20(24-19)30(28,29)26-7-5-25(6-8-26)21(27)14-1-2-15-12-23-13-17(15)9-14/h1-4,9-11,23-24H,5-8,12-13H2.
What are the key properties of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone?
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone has a molecular weight of 444.94 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone is sourced from PubChem (CID 22710734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).