(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone

C22H25ClN4O5S — CID 55973584

IUPAC(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1OC
InChIInChI=1S/C22H25ClN4O5S/c1-3-11-32-20-17(23)12-15(13-18(20)31-2)22(28)26-7-9-27(10-8-26)33(29,30)19-14-25-21-16(19)5-4-6-24-21/h4-6,12-14H,3,7-11H2,1-2H3,(H,24,25)
InChIKeyBNOOJZVUCJCFAD-UHFFFAOYSA-N
MW492.99 g/mol
LogP3.16
Rot. Bonds7

About (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone

(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone (PubChem CID 55973584) has the molecular formula C22H25ClN4O5S and a molecular weight of 492.99 g/mol. Its IUPAC name is (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
PubChem CID55973584
Molecular FormulaC22H25ClN4O5S
Molecular Weight492.99 g/mol
Exact Mass492.12
IUPAC Name(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1OC
InChIInChI=1S/C22H25ClN4O5S/c1-3-11-32-20-17(23)12-15(13-18(20)31-2)22(28)26-7-9-27(10-8-26)33(29,30)19-14-25-21-16(19)5-4-6-24-21/h4-6,12-14H,3,7-11H2,1-2H3,(H,24,25)
InChIKeyBNOOJZVUCJCFAD-UHFFFAOYSA-N
XLogP3.16
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-acetyl-2-methoxyphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethanone
CID 55973710
(4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4824145
1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]hexan-1-one
CID 51123164
[4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 55975513
N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55974107
3-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 47067815
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 17476571
2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 55973986
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 26865865
3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 55975005
(3-chloro-5-methoxy-4-propoxyphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 43065087
(3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38565027

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone (CID 55973584) is (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone is CCCOc1c(Cl)cc(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1OC.
What is the InChIKey of (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is BNOOJZVUCJCFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O5S/c1-3-11-32-20-17(23)12-15(13-18(20)31-2)22(28)26-7-9-27(10-8-26)33(29,30)19-14-25-21-16(19)5-4-6-24-21/h4-6,12-14H,3,7-11H2,1-2H3,(H,24,25).
What are the key properties of (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 492.99 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55973584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).