[4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone

C19H19N7O3S — CID 24749265

IUPAC[4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(N=[N+]=[N-])nccc12
InChIInChI=1S/C19H19N7O3S/c1-13-12-25(19(27)14-5-3-2-4-6-14)9-10-26(13)30(28,29)16-11-22-17-15(16)7-8-21-18(17)23-24-20/h2-8,11,13,22H,9-10,12H2,1H3
InChIKeyXTSQUFZTJWWRBK-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.04
Rot. Bonds4

About [4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone

[4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 24749265) has the molecular formula C19H19N7O3S and a molecular weight of 425.47 g/mol. Its IUPAC name is [4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
PubChem CID24749265
Molecular FormulaC19H19N7O3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name[4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(N=[N+]=[N-])nccc12
InChIInChI=1S/C19H19N7O3S/c1-13-12-25(19(27)14-5-3-2-4-6-14)9-10-26(13)30(28,29)16-11-22-17-15(16)7-8-21-18(17)23-24-20/h2-8,11,13,22H,9-10,12H2,1H3
InChIKeyXTSQUFZTJWWRBK-UHFFFAOYSA-N
XLogP3.04
TPSA135.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone (CID 24749265) is [4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone is CC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(N=[N+]=[N-])nccc12.
What is the InChIKey of [4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is XTSQUFZTJWWRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3S/c1-13-12-25(19(27)14-5-3-2-4-6-14)9-10-26(13)30(28,29)16-11-22-17-15(16)7-8-21-18(17)23-24-20/h2-8,11,13,22H,9-10,12H2,1H3.
What are the key properties of [4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
[4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 425.47 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 24749265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).