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

C20H32N4O3S — CID 55956101

IUPACN-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide
SMILESCN(CC(=O)N1CCCN(CC2CCCCC2)CC1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C20H32N4O3S/c1-22(28(26,27)19-9-5-10-21-15-19)17-20(25)24-12-6-11-23(13-14-24)16-18-7-3-2-4-8-18/h5,9-10,15,18H,2-4,6-8,11-14,16-17H2,1H3
InChIKeyYCJFWYSWRRUUQA-UHFFFAOYSA-N
MW408.57 g/mol
LogP1.82
Rot. Bonds6

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

N-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide (PubChem CID 55956101) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide
PubChem CID55956101
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC NameN-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide
SMILESCN(CC(=O)N1CCCN(CC2CCCCC2)CC1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C20H32N4O3S/c1-22(28(26,27)19-9-5-10-21-15-19)17-20(25)24-12-6-11-23(13-14-24)16-18-7-3-2-4-8-18/h5,9-10,15,18H,2-4,6-8,11-14,16-17H2,1H3
InChIKeyYCJFWYSWRRUUQA-UHFFFAOYSA-N
XLogP1.82
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide
CID 119414940
N-ethyl-1-[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]piperidine-3-carboxamide
CID 49050534
N-[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide
CID 46490174
N-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide
CID 55666815
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450
2-[4-[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]morpholin-2-yl]acetic acid
CID 120527570
N-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide
CID 120569880
N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide;hydrochloride
CID 119372938
N-cyclopentyl-N-methylpyridine-3-sulfonamide
CID 141273254
2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone
CID 119859709
N-(cyclohexylmethyl)-N-methyl-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 46409150
N,N-diethyl-1-[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]-2,3-dihydroindole-5-sulfonamide
CID 55668145

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide?
The IUPAC name of N-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide (CID 55956101) is N-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for N-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide?
The canonical SMILES for N-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide is CN(CC(=O)N1CCCN(CC2CCCCC2)CC1)S(=O)(=O)c1cccnc1.
What is the InChIKey of N-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide?
The InChIKey is YCJFWYSWRRUUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-22(28(26,27)19-9-5-10-21-15-19)17-20(25)24-12-6-11-23(13-14-24)16-18-7-3-2-4-8-18/h5,9-10,15,18H,2-4,6-8,11-14,16-17H2,1H3.
What are the key properties of N-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide?
N-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide has a molecular weight of 408.57 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 55956101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).