2-[4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol

C12H21N5O3S — CID 107223459

IUPAC2-[4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol
SMILESNNc1ncccc1S(=O)(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C12H21N5O3S/c13-15-12-11(3-1-4-14-12)21(19,20)17-6-2-5-16(7-8-17)9-10-18/h1,3-4,18H,2,5-10,13H2,(H,14,15)
InChIKeyQZKBSBRNIBBTOD-UHFFFAOYSA-N
MW315.40 g/mol
LogP-0.94
Rot. Bonds5

About 2-[4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol

2-[4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107223459) has the molecular formula C12H21N5O3S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol
PubChem CID107223459
Molecular FormulaC12H21N5O3S
Molecular Weight315.40 g/mol
Exact Mass315.14
IUPAC Name2-[4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol
SMILESNNc1ncccc1S(=O)(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C12H21N5O3S/c13-15-12-11(3-1-4-14-12)21(19,20)17-6-2-5-16(7-8-17)9-10-18/h1,3-4,18H,2,5-10,13H2,(H,14,15)
InChIKeyQZKBSBRNIBBTOD-UHFFFAOYSA-N
XLogP-0.94
TPSA111.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol (CID 107223459) is 2-[4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol is NNc1ncccc1S(=O)(=O)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is QZKBSBRNIBBTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3S/c13-15-12-11(3-1-4-14-12)21(19,20)17-6-2-5-16(7-8-17)9-10-18/h1,3-4,18H,2,5-10,13H2,(H,14,15).
What are the key properties of 2-[4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 315.40 g/mol, XLogP of -0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107223459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).