1,4-diazepane;isoquinoline-5-sulfonyl chloride

C14H18ClN3O2S — CID 175135065

IUPAC1,4-diazepane;isoquinoline-5-sulfonyl chloride
SMILESC1CNCCNC1.O=S(=O)(Cl)c1cccc2cnccc12
InChIInChI=1S/C9H6ClNO2S.C5H12N2/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9;1-2-6-4-5-7-3-1/h1-6H;6-7H,1-5H2
InChIKeySDGFHIYYKMOUER-UHFFFAOYSA-N
MW327.84 g/mol
LogP1.73
Rot. Bonds1

About 1,4-diazepane;isoquinoline-5-sulfonyl chloride

1,4-diazepane;isoquinoline-5-sulfonyl chloride (PubChem CID 175135065) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 1,4-diazepane;isoquinoline-5-sulfonyl chloride.

Molecular Properties

Compound Name1,4-diazepane;isoquinoline-5-sulfonyl chloride
PubChem CID175135065
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name1,4-diazepane;isoquinoline-5-sulfonyl chloride
SMILESC1CNCCNC1.O=S(=O)(Cl)c1cccc2cnccc12
InChIInChI=1S/C9H6ClNO2S.C5H12N2/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9;1-2-6-4-5-7-3-1/h1-6H;6-7H,1-5H2
InChIKeySDGFHIYYKMOUER-UHFFFAOYSA-N
XLogP1.73
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-piperidin-4-ylisoquinoline-5-sulfonamide
CID 43606886
N-(4-methylpiperidin-4-yl)isoquinoline-5-sulfonamide
CID 114696825
N-[2-(1,4-diazepan-1-yl)ethyl]isoquinoline-5-sulfonamide
CID 54071162
isoquinoline-5-sulfonamide;trihydrochloride
CID 140968257
5-(2,6-dimethylpiperazin-1-yl)sulfonylisoquinoline
CID 63909819
N-(pyrrolidin-2-ylmethyl)isoquinoline-5-sulfonamide
CID 11818625
5-[[(2S)-2-cyclopropyl-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
CID 166930531
N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide
CID 63396436
N-(pyrrolidin-3-ylmethyl)isoquinoline-5-sulfonamide;hydrochloride
CID 120720909
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
8-piperazin-1-ylsulfonylisoquinoline
CID 86157701
N-(2-aminocyclopropyl)isoquinoline-5-sulfonamide
CID 43597051

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepane;isoquinoline-5-sulfonyl chloride?
The IUPAC name of 1,4-diazepane;isoquinoline-5-sulfonyl chloride (CID 175135065) is 1,4-diazepane;isoquinoline-5-sulfonyl chloride.
What is the SMILES notation for 1,4-diazepane;isoquinoline-5-sulfonyl chloride?
The canonical SMILES for 1,4-diazepane;isoquinoline-5-sulfonyl chloride is C1CNCCNC1.O=S(=O)(Cl)c1cccc2cnccc12.
What is the InChIKey of 1,4-diazepane;isoquinoline-5-sulfonyl chloride?
The InChIKey is SDGFHIYYKMOUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2S.C5H12N2/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9;1-2-6-4-5-7-3-1/h1-6H;6-7H,1-5H2.
What are the key properties of 1,4-diazepane;isoquinoline-5-sulfonyl chloride?
1,4-diazepane;isoquinoline-5-sulfonyl chloride has a molecular weight of 327.84 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepane;isoquinoline-5-sulfonyl chloride is sourced from PubChem (CID 175135065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).