[4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone

C21H24N6O6S — CID 55975513

IUPAC[4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
SMILESCOCCNc1ccc(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N6O6S/c1-33-12-7-22-17-5-4-15(13-18(17)27(29)30)21(28)25-8-10-26(11-9-25)34(31,32)19-14-24-20-16(19)3-2-6-23-20/h2-6,13-14,22H,7-12H2,1H3,(H,23,24)
InChIKeyQBCPYYGRBARLMO-UHFFFAOYSA-N
MW488.53 g/mol
LogP1.68
Rot. Bonds8

About [4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone

[4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone (PubChem CID 55975513) has the molecular formula C21H24N6O6S and a molecular weight of 488.53 g/mol. Its IUPAC name is [4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
PubChem CID55975513
Molecular FormulaC21H24N6O6S
Molecular Weight488.53 g/mol
Exact Mass488.15
IUPAC Name[4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
SMILESCOCCNc1ccc(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N6O6S/c1-33-12-7-22-17-5-4-15(13-18(17)27(29)30)21(28)25-8-10-26(11-9-25)34(31,32)19-14-24-20-16(19)3-2-6-23-20/h2-6,13-14,22H,7-12H2,1H3,(H,23,24)
InChIKeyQBCPYYGRBARLMO-UHFFFAOYSA-N
XLogP1.68
TPSA150.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56521404
[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 55879029
(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 55973584
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 55971317
3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide
CID 55975384
4-(2-methoxyethylamino)-3-nitro-N-(2-piperidin-1-ylsulfonylphenyl)benzamide
CID 55919689
N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55974107
2-(4-acetyl-2-methoxyphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethanone
CID 55973710
N-cyclopropyl-1-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperidine-4-carboxamide
CID 55904913
3-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 47067815
4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile
CID 24515543
4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 24512537

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone (CID 55975513) is [4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone is COCCNc1ccc(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is QBCPYYGRBARLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O6S/c1-33-12-7-22-17-5-4-15(13-18(17)27(29)30)21(28)25-8-10-26(11-9-25)34(31,32)19-14-24-20-16(19)3-2-6-23-20/h2-6,13-14,22H,7-12H2,1H3,(H,23,24).
What are the key properties of [4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
[4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 488.53 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55975513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).