N-benzyl-4-pyridin-4-yl-1,4-diazepane-1-sulfonamide

C17H22N4O2S — CID 56864426

IUPACN-benzyl-4-pyridin-4-yl-1,4-diazepane-1-sulfonamide
SMILESO=S(=O)(NCc1ccccc1)N1CCCN(c2ccncc2)CC1
InChIInChI=1S/C17H22N4O2S/c22-24(23,19-15-16-5-2-1-3-6-16)21-12-4-11-20(13-14-21)17-7-9-18-10-8-17/h1-3,5-10,19H,4,11-15H2
InChIKeyKRLJNNAKZZBHKM-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.63
Rot. Bonds5

About N-benzyl-4-pyridin-4-yl-1,4-diazepane-1-sulfonamide

N-benzyl-4-pyridin-4-yl-1,4-diazepane-1-sulfonamide (PubChem CID 56864426) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-benzyl-4-pyridin-4-yl-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound NameN-benzyl-4-pyridin-4-yl-1,4-diazepane-1-sulfonamide
PubChem CID56864426
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-benzyl-4-pyridin-4-yl-1,4-diazepane-1-sulfonamide
SMILESO=S(=O)(NCc1ccccc1)N1CCCN(c2ccncc2)CC1
InChIInChI=1S/C17H22N4O2S/c22-24(23,19-15-16-5-2-1-3-6-16)21-12-4-11-20(13-14-21)17-7-9-18-10-8-17/h1-3,5-10,19H,4,11-15H2
InChIKeyKRLJNNAKZZBHKM-UHFFFAOYSA-N
XLogP1.63
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzylpiperidine-1-sulfonamide
CID 2989594
N-benzyl-4-piperidin-1-ylbenzenesulfonamide
CID 735438
N-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide
CID 16616688
N-[(1-phenylpyrazol-4-yl)methyl]piperidine-1-sulfonamide
CID 134017774
N-benzyl-4-methyl-3-(4-pyridin-4-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 31567043
N-(2-pyridin-4-ylethyl)piperidine-1-sulfonamide
CID 110245780
N-[[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]piperidine-1-sulfonamide
CID 29087481
N-benzyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-sulfonamide
CID 56870555
1-phenyl-N-(pyridin-4-ylmethyl)methanesulfonamide
CID 669282
N-[(4-aminophenyl)methyl]azepane-1-sulfonamide
CID 43604589
N-[(4-bromophenyl)methyl]azepane-1-sulfonamide
CID 55223918
4-pyrrolidin-1-ylpyridine
CID 158456628

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-pyridin-4-yl-1,4-diazepane-1-sulfonamide?
The IUPAC name of N-benzyl-4-pyridin-4-yl-1,4-diazepane-1-sulfonamide (CID 56864426) is N-benzyl-4-pyridin-4-yl-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for N-benzyl-4-pyridin-4-yl-1,4-diazepane-1-sulfonamide?
The canonical SMILES for N-benzyl-4-pyridin-4-yl-1,4-diazepane-1-sulfonamide is O=S(=O)(NCc1ccccc1)N1CCCN(c2ccncc2)CC1.
What is the InChIKey of N-benzyl-4-pyridin-4-yl-1,4-diazepane-1-sulfonamide?
The InChIKey is KRLJNNAKZZBHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c22-24(23,19-15-16-5-2-1-3-6-16)21-12-4-11-20(13-14-21)17-7-9-18-10-8-17/h1-3,5-10,19H,4,11-15H2.
What are the key properties of N-benzyl-4-pyridin-4-yl-1,4-diazepane-1-sulfonamide?
N-benzyl-4-pyridin-4-yl-1,4-diazepane-1-sulfonamide has a molecular weight of 346.46 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-pyridin-4-yl-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 56864426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).