1-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea

C14H28N4O3S — CID 95133776

IUPAC1-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea
SMILESC[C@H](CNC(=O)NC1CCN(S(C)(=O)=O)CC1)N1CCCC1
InChIInChI=1S/C14H28N4O3S/c1-12(17-7-3-4-8-17)11-15-14(19)16-13-5-9-18(10-6-13)22(2,20)21/h12-13H,3-11H2,1-2H3,(H2,15,16,19)/t12-/m1/s1
InChIKeySKXOCAXCEJLOAF-GFCCVEGCSA-N
MW332.47 g/mol
LogP0.19
Rot. Bonds5

About 1-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea

1-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea (PubChem CID 95133776) has the molecular formula C14H28N4O3S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea
PubChem CID95133776
Molecular FormulaC14H28N4O3S
Molecular Weight332.47 g/mol
Exact Mass332.19
IUPAC Name1-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea
SMILESC[C@H](CNC(=O)NC1CCN(S(C)(=O)=O)CC1)N1CCCC1
InChIInChI=1S/C14H28N4O3S/c1-12(17-7-3-4-8-17)11-15-14(19)16-13-5-9-18(10-6-13)22(2,20)21/h12-13H,3-11H2,1-2H3,(H2,15,16,19)/t12-/m1/s1
InChIKeySKXOCAXCEJLOAF-GFCCVEGCSA-N
XLogP0.19
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,3S)-3-(2-pyrrolidin-1-ylpropylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319901
N-[2-(3-methylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 47036190
1-(1-methylpiperidin-4-yl)-3-[(2R)-2-(4-methylpiperidin-1-yl)propyl]urea
CID 95681890
1-cyclohexyl-3-(3-methyl-2-piperidin-1-ylbutyl)urea
CID 110402862
1-[2-(azepan-1-yl)-3-methylbutyl]-3-(4-hydroxycyclohexyl)urea
CID 110894656
1-cyclohexyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)urea
CID 110403501
N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 94099206
N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 98752850
1-(3,3-diphenylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 31989348
1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea
CID 36509584
(2R)-2-amino-4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pentanamide
CID 56865366
1-(3-ethyl-2-hydroxypentyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 71931720

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea?
The IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea (CID 95133776) is 1-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea is C[C@H](CNC(=O)NC1CCN(S(C)(=O)=O)CC1)N1CCCC1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea?
The InChIKey is SKXOCAXCEJLOAF-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H28N4O3S/c1-12(17-7-3-4-8-17)11-15-14(19)16-13-5-9-18(10-6-13)22(2,20)21/h12-13H,3-11H2,1-2H3,(H2,15,16,19)/t12-/m1/s1.
What are the key properties of 1-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea?
1-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea has a molecular weight of 332.47 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpiperidin-4-yl)-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea is sourced from PubChem (CID 95133776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).