N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide

C13H20N4O3S — CID 119414940

IUPACN-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide
SMILESCN(CC(=O)N1CCCNCC1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C13H20N4O3S/c1-16(21(19,20)12-4-2-5-15-10-12)11-13(18)17-8-3-6-14-7-9-17/h2,4-5,10,14H,3,6-9,11H2,1H3
InChIKeyMWWORIXAUMWALB-UHFFFAOYSA-N
MW312.39 g/mol
LogP-0.48
Rot. Bonds4

About N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide

N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide (PubChem CID 119414940) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide
PubChem CID119414940
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC NameN-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide
SMILESCN(CC(=O)N1CCCNCC1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C13H20N4O3S/c1-16(21(19,20)12-4-2-5-15-10-12)11-13(18)17-8-3-6-14-7-9-17/h2,4-5,10,14H,3,6-9,11H2,1H3
InChIKeyMWWORIXAUMWALB-UHFFFAOYSA-N
XLogP-0.48
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide
CID 55956101
N-ethyl-1-[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]piperidine-3-carboxamide
CID 49050534
5-bromo-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-sulfonamide;hydrochloride
CID 119967553
N-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide
CID 120569880
3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018552
N-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide
CID 55666815
4-iodo-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018949
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 119967438
3,5-dichloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 119967371
1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone
CID 119418185
2-[4-[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]morpholin-2-yl]acetic acid
CID 120527570
N-[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide
CID 46490174

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide?
The IUPAC name of N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide (CID 119414940) is N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide?
The canonical SMILES for N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide is CN(CC(=O)N1CCCNCC1)S(=O)(=O)c1cccnc1.
What is the InChIKey of N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide?
The InChIKey is MWWORIXAUMWALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-16(21(19,20)12-4-2-5-15-10-12)11-13(18)17-8-3-6-14-7-9-17/h2,4-5,10,14H,3,6-9,11H2,1H3.
What are the key properties of N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide?
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide has a molecular weight of 312.39 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 119414940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).