1-[(3,5-dimethylcyclohexyl)methyl]-3-(2-pyrrolidin-1-ylsulfonylethyl)urea

C16H31N3O3S — CID 166380996

IUPAC1-[(3,5-dimethylcyclohexyl)methyl]-3-(2-pyrrolidin-1-ylsulfonylethyl)urea
SMILESCC1CC(C)CC(CNC(=O)NCCS(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C16H31N3O3S/c1-13-9-14(2)11-15(10-13)12-18-16(20)17-5-8-23(21,22)19-6-3-4-7-19/h13-15H,3-12H2,1-2H3,(H2,17,18,20)
InChIKeyMXOGVSSLIFDKAS-UHFFFAOYSA-N
MW345.51 g/mol
LogP1.78
Rot. Bonds6

About 1-[(3,5-dimethylcyclohexyl)methyl]-3-(2-pyrrolidin-1-ylsulfonylethyl)urea

1-[(3,5-dimethylcyclohexyl)methyl]-3-(2-pyrrolidin-1-ylsulfonylethyl)urea (PubChem CID 166380996) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-[(3,5-dimethylcyclohexyl)methyl]-3-(2-pyrrolidin-1-ylsulfonylethyl)urea.

Molecular Properties

Compound Name1-[(3,5-dimethylcyclohexyl)methyl]-3-(2-pyrrolidin-1-ylsulfonylethyl)urea
PubChem CID166380996
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC Name1-[(3,5-dimethylcyclohexyl)methyl]-3-(2-pyrrolidin-1-ylsulfonylethyl)urea
SMILESCC1CC(C)CC(CNC(=O)NCCS(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C16H31N3O3S/c1-13-9-14(2)11-15(10-13)12-18-16(20)17-5-8-23(21,22)19-6-3-4-7-19/h13-15H,3-12H2,1-2H3,(H2,17,18,20)
InChIKeyMXOGVSSLIFDKAS-UHFFFAOYSA-N
XLogP1.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-N-(2-pyrrolidin-1-ylsulfonylethyl)propanamide
CID 110345330
N-[2-(azepan-1-ylsulfonyl)ethyl]propanamide
CID 110345992
N-[2-(azepan-1-ylsulfonyl)ethyl]cyclohexanecarboxamide
CID 110345998
N-(2-pyrrolidin-1-ylsulfonylethyl)methanesulfonamide
CID 110345398
1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 119155535
1-[2-(azepan-1-ylsulfonyl)ethyl]-3-(4-chlorophenyl)urea
CID 110346031
N-(cyclopropylmethyl)-3-piperidin-1-ylsulfonylpropan-1-amine
CID 91246743
N-(2-pyrrolidin-1-ylsulfonylethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
CID 154911346
2-methyl-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
CID 110345334
bis[2-(4-methylpiperidin-1-yl)sulfonylethylamino] oxalate
CID 170922093
1-pyridin-3-yl-3-(2-pyrrolidin-1-ylsulfonylethyl)urea
CID 118782533
N-[2-(azepan-1-ylsulfonyl)ethyl]-2-methylbenzamide
CID 110346004

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylcyclohexyl)methyl]-3-(2-pyrrolidin-1-ylsulfonylethyl)urea?
The IUPAC name of 1-[(3,5-dimethylcyclohexyl)methyl]-3-(2-pyrrolidin-1-ylsulfonylethyl)urea (CID 166380996) is 1-[(3,5-dimethylcyclohexyl)methyl]-3-(2-pyrrolidin-1-ylsulfonylethyl)urea.
What is the SMILES notation for 1-[(3,5-dimethylcyclohexyl)methyl]-3-(2-pyrrolidin-1-ylsulfonylethyl)urea?
The canonical SMILES for 1-[(3,5-dimethylcyclohexyl)methyl]-3-(2-pyrrolidin-1-ylsulfonylethyl)urea is CC1CC(C)CC(CNC(=O)NCCS(=O)(=O)N2CCCC2)C1.
What is the InChIKey of 1-[(3,5-dimethylcyclohexyl)methyl]-3-(2-pyrrolidin-1-ylsulfonylethyl)urea?
The InChIKey is MXOGVSSLIFDKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3S/c1-13-9-14(2)11-15(10-13)12-18-16(20)17-5-8-23(21,22)19-6-3-4-7-19/h13-15H,3-12H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[(3,5-dimethylcyclohexyl)methyl]-3-(2-pyrrolidin-1-ylsulfonylethyl)urea?
1-[(3,5-dimethylcyclohexyl)methyl]-3-(2-pyrrolidin-1-ylsulfonylethyl)urea has a molecular weight of 345.51 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylcyclohexyl)methyl]-3-(2-pyrrolidin-1-ylsulfonylethyl)urea is sourced from PubChem (CID 166380996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).