3-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-1,1-dimethylurea

C14H28N4O3S — CID 154737969

IUPAC3-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCCN(S(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C14H28N4O3S/c1-16(2)14(19)15-13-8-7-11-18(12-13)22(20,21)17-9-5-3-4-6-10-17/h13H,3-12H2,1-2H3,(H,15,19)
InChIKeyLOYHGLWIFBPTJZ-UHFFFAOYSA-N
MW332.47 g/mol
LogP0.84
Rot. Bonds3

About 3-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-1,1-dimethylurea

3-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-1,1-dimethylurea (PubChem CID 154737969) has the molecular formula C14H28N4O3S and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-1,1-dimethylurea
PubChem CID154737969
Molecular FormulaC14H28N4O3S
Molecular Weight332.47 g/mol
Exact Mass332.19
IUPAC Name3-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCCN(S(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C14H28N4O3S/c1-16(2)14(19)15-13-8-7-11-18(12-13)22(20,21)17-9-5-3-4-6-10-17/h13H,3-12H2,1-2H3,(H,15,19)
InChIKeyLOYHGLWIFBPTJZ-UHFFFAOYSA-N
XLogP0.84
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-diethyl-3-(1-methylsulfonylpiperidin-3-yl)urea
CID 47765815
1-(dicyclopropylmethyl)-1-methyl-3-(1-methylsulfonylpiperidin-3-yl)urea
CID 49478413
1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone
CID 63846938
methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate
CID 79033124
1,1-dimethyl-3-(1-methylpyrrolidin-3-yl)urea
CID 18722887
3-(dimethylcarbamoylamino)pyrrolidine-1-carboxamide
CID 131187067
N-cycloheptyl-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3563261
N-cyclohexyl-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide
CID 22552797
(3R)-N-cyclopentyl-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 92686253
1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 47149029
ethyl N-[(3S)-1-[(3S)-3-methylpiperidin-1-yl]sulfonylpiperidin-3-yl]carbamate
CID 94638446
methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate
CID 57416008

Frequently Asked Questions

What is the IUPAC name of 3-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-1,1-dimethylurea (CID 154737969) is 3-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-1,1-dimethylurea is CN(C)C(=O)NC1CCCN(S(=O)(=O)N2CCCCCC2)C1.
What is the InChIKey of 3-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-1,1-dimethylurea?
The InChIKey is LOYHGLWIFBPTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3S/c1-16(2)14(19)15-13-8-7-11-18(12-13)22(20,21)17-9-5-3-4-6-10-17/h13H,3-12H2,1-2H3,(H,15,19).
What are the key properties of 3-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-1,1-dimethylurea?
3-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-1,1-dimethylurea has a molecular weight of 332.47 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 154737969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).