N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide

C23H26N4O3S — CID 16748744

IUPACN-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide
SMILESO=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N4O3S/c28-23(27-13-5-12-26(14-15-27)18-19-6-2-1-3-7-19)17-25-31(29,30)22-9-4-8-20-16-24-11-10-21(20)22/h1-4,6-11,16,25H,5,12-15,17-18H2
InChIKeyZBWWFYSISOZAKY-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.25
Rot. Bonds6

About N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide

N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide (PubChem CID 16748744) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide
PubChem CID16748744
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide
SMILESO=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N4O3S/c28-23(27-13-5-12-26(14-15-27)18-19-6-2-1-3-7-19)17-25-31(29,30)22-9-4-8-20-16-24-11-10-21(20)22/h1-4,6-11,16,25H,5,12-15,17-18H2
InChIKeyZBWWFYSISOZAKY-UHFFFAOYSA-N
XLogP2.25
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Fasudil
CID 3547
1-(5-Isoquinolinylsulfonyl)-2-Methylpiperazine
CID 3542
N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide
CID 3540
Fasudil Hydrochloride
CID 163751
N-(2-Aminoethyl)isoquinoline-5-sulfonamide
CID 3544
H-1152
CID 448043
1-(5-Isoquinolinylsulfonyl)piperazine
CID 3545
N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide
CID 3546
iso-H 7
CID 1352
glycyl-H 1152
CID 11976582
5-{[(2S)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline
CID 449240
N-[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]-6-{[2-(isoquinoline-5-sulfonamido)ethyl]amino}hexanamide
CID 16121514

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide (CID 16748744) is N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide is O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide?
The InChIKey is ZBWWFYSISOZAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c28-23(27-13-5-12-26(14-15-27)18-19-6-2-1-3-7-19)17-25-31(29,30)22-9-4-8-20-16-24-11-10-21(20)22/h1-4,6-11,16,25H,5,12-15,17-18H2.
What are the key properties of N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide?
N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide has a molecular weight of 438.55 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 16748744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).