1-[1-(dimethylsulfamoyl)azetidin-3-yl]-3-[2-(3-methylpyrrolidin-1-yl)ethyl]urea

C13H27N5O3S — CID 146140724

IUPAC1-[1-(dimethylsulfamoyl)azetidin-3-yl]-3-[2-(3-methylpyrrolidin-1-yl)ethyl]urea
SMILESCC1CCN(CCNC(=O)NC2CN(S(=O)(=O)N(C)C)C2)C1
InChIInChI=1S/C13H27N5O3S/c1-11-4-6-17(8-11)7-5-14-13(19)15-12-9-18(10-12)22(20,21)16(2)3/h11-12H,4-10H2,1-3H3,(H2,14,15,19)
InChIKeyYXZFRAWQVGYIRG-UHFFFAOYSA-N
MW333.46 g/mol
LogP-0.88
Rot. Bonds6

About 1-[1-(dimethylsulfamoyl)azetidin-3-yl]-3-[2-(3-methylpyrrolidin-1-yl)ethyl]urea

1-[1-(dimethylsulfamoyl)azetidin-3-yl]-3-[2-(3-methylpyrrolidin-1-yl)ethyl]urea (PubChem CID 146140724) has the molecular formula C13H27N5O3S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-[1-(dimethylsulfamoyl)azetidin-3-yl]-3-[2-(3-methylpyrrolidin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(dimethylsulfamoyl)azetidin-3-yl]-3-[2-(3-methylpyrrolidin-1-yl)ethyl]urea
PubChem CID146140724
Molecular FormulaC13H27N5O3S
Molecular Weight333.46 g/mol
Exact Mass333.18
IUPAC Name1-[1-(dimethylsulfamoyl)azetidin-3-yl]-3-[2-(3-methylpyrrolidin-1-yl)ethyl]urea
SMILESCC1CCN(CCNC(=O)NC2CN(S(=O)(=O)N(C)C)C2)C1
InChIInChI=1S/C13H27N5O3S/c1-11-4-6-17(8-11)7-5-14-13(19)15-12-9-18(10-12)22(20,21)16(2)3/h11-12H,4-10H2,1-3H3,(H2,14,15,19)
InChIKeyYXZFRAWQVGYIRG-UHFFFAOYSA-N
XLogP-0.88
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea
CID 86998859
1-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 55793416
N-[1-(dimethylsulfamoyl)azetidin-3-yl]-2-methylbutanamide
CID 138636589
1-(4-methylcyclohexyl)-3-(2-piperidin-1-ylethyl)urea;propan-2-one
CID 142100841
1-cyclobutyl-3-(2-pyrrolidin-1-ylethyl)urea
CID 115617971
1-(3-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]urea
CID 111504648
1-cyclopent-3-en-1-yl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]urea
CID 97225657
4-methyl-N-[2-(3-methylpyrrolidin-1-yl)ethyl]cyclohexan-1-amine
CID 62561809
1-[(3R)-1-cyclopentylpyrrolidin-3-yl]-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]urea
CID 95309399
1-[(3R)-1-cyclopentylpyrrolidin-3-yl]-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]urea
CID 95309401
3-(2-pyrrolidin-1-ylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66030259
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]urea
CID 55766889

Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylsulfamoyl)azetidin-3-yl]-3-[2-(3-methylpyrrolidin-1-yl)ethyl]urea?
The IUPAC name of 1-[1-(dimethylsulfamoyl)azetidin-3-yl]-3-[2-(3-methylpyrrolidin-1-yl)ethyl]urea (CID 146140724) is 1-[1-(dimethylsulfamoyl)azetidin-3-yl]-3-[2-(3-methylpyrrolidin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[1-(dimethylsulfamoyl)azetidin-3-yl]-3-[2-(3-methylpyrrolidin-1-yl)ethyl]urea?
The canonical SMILES for 1-[1-(dimethylsulfamoyl)azetidin-3-yl]-3-[2-(3-methylpyrrolidin-1-yl)ethyl]urea is CC1CCN(CCNC(=O)NC2CN(S(=O)(=O)N(C)C)C2)C1.
What is the InChIKey of 1-[1-(dimethylsulfamoyl)azetidin-3-yl]-3-[2-(3-methylpyrrolidin-1-yl)ethyl]urea?
The InChIKey is YXZFRAWQVGYIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5O3S/c1-11-4-6-17(8-11)7-5-14-13(19)15-12-9-18(10-12)22(20,21)16(2)3/h11-12H,4-10H2,1-3H3,(H2,14,15,19).
What are the key properties of 1-[1-(dimethylsulfamoyl)azetidin-3-yl]-3-[2-(3-methylpyrrolidin-1-yl)ethyl]urea?
1-[1-(dimethylsulfamoyl)azetidin-3-yl]-3-[2-(3-methylpyrrolidin-1-yl)ethyl]urea has a molecular weight of 333.46 g/mol, XLogP of -0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dimethylsulfamoyl)azetidin-3-yl]-3-[2-(3-methylpyrrolidin-1-yl)ethyl]urea is sourced from PubChem (CID 146140724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).