4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde

C10H13N5O5S — CID 94963747

IUPAC4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde
SMILESNc1ncc(S(=O)(=O)N2CCN(C=O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O5S/c11-10-9(15(17)18)5-8(6-12-10)21(19,20)14-3-1-13(7-16)2-4-14/h5-7H,1-4H2,(H2,11,12)
InChIKeyFWBFDQISXRMHBP-UHFFFAOYSA-N
MW315.31 g/mol
LogP-0.97
Rot. Bonds4

About 4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde

4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde (PubChem CID 94963747) has the molecular formula C10H13N5O5S and a molecular weight of 315.31 g/mol. Its IUPAC name is 4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde
PubChem CID94963747
Molecular FormulaC10H13N5O5S
Molecular Weight315.31 g/mol
Exact Mass315.06
IUPAC Name4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde
SMILESNc1ncc(S(=O)(=O)N2CCN(C=O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O5S/c11-10-9(15(17)18)5-8(6-12-10)21(19,20)14-3-1-13(7-16)2-4-14/h5-7H,1-4H2,(H2,11,12)
InChIKeyFWBFDQISXRMHBP-UHFFFAOYSA-N
XLogP-0.97
TPSA139.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]pyridin-2-amine
CID 62159105
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3872116
6-amino-N-[2-(dimethylamino)ethyl]-5-nitropyridine-3-sulfonamide
CID 82222955
3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal
CID 169459475
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
N-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 62157480
2-[4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]ethanol
CID 64606200
3-methyl-5-(4-methylpiperidin-1-yl)sulfonylpyridin-2-amine
CID 82487990
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
[4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid
CID 140732466
2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62967617

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde (CID 94963747) is 4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde is Nc1ncc(S(=O)(=O)N2CCN(C=O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde?
The InChIKey is FWBFDQISXRMHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O5S/c11-10-9(15(17)18)5-8(6-12-10)21(19,20)14-3-1-13(7-16)2-4-14/h5-7H,1-4H2,(H2,11,12).
What are the key properties of 4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde?
4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde has a molecular weight of 315.31 g/mol, XLogP of -0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 94963747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).