N-[4-[[(3-hydroxypyrrolidin-3-yl)methylamino]methyl]cyclohexyl]methanesulfonamide

C13H27N3O3S — CID 166150807

IUPACN-[4-[[(3-hydroxypyrrolidin-3-yl)methylamino]methyl]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(CNCC2(O)CCNC2)CC1
InChIInChI=1S/C13H27N3O3S/c1-20(18,19)16-12-4-2-11(3-5-12)8-15-10-13(17)6-7-14-9-13/h11-12,14-17H,2-10H2,1H3
InChIKeyXPBVWKKFFMUBLG-UHFFFAOYSA-N
MW305.44 g/mol
LogP-0.59
Rot. Bonds6

About N-[4-[[(3-hydroxypyrrolidin-3-yl)methylamino]methyl]cyclohexyl]methanesulfonamide

N-[4-[[(3-hydroxypyrrolidin-3-yl)methylamino]methyl]cyclohexyl]methanesulfonamide (PubChem CID 166150807) has the molecular formula C13H27N3O3S and a molecular weight of 305.44 g/mol. Its IUPAC name is N-[4-[[(3-hydroxypyrrolidin-3-yl)methylamino]methyl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[(3-hydroxypyrrolidin-3-yl)methylamino]methyl]cyclohexyl]methanesulfonamide
PubChem CID166150807
Molecular FormulaC13H27N3O3S
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC NameN-[4-[[(3-hydroxypyrrolidin-3-yl)methylamino]methyl]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(CNCC2(O)CCNC2)CC1
InChIInChI=1S/C13H27N3O3S/c1-20(18,19)16-12-4-2-11(3-5-12)8-15-10-13(17)6-7-14-9-13/h11-12,14-17H,2-10H2,1H3
InChIKeyXPBVWKKFFMUBLG-UHFFFAOYSA-N
XLogP-0.59
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3-hydroxypyrrolidin-3-yl)methylamino]methyl]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[[(3-hydroxypyrrolidin-3-yl)methylamino]methyl]cyclohexyl]methanesulfonamide (CID 166150807) is N-[4-[[(3-hydroxypyrrolidin-3-yl)methylamino]methyl]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[(3-hydroxypyrrolidin-3-yl)methylamino]methyl]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[[(3-hydroxypyrrolidin-3-yl)methylamino]methyl]cyclohexyl]methanesulfonamide is CS(=O)(=O)NC1CCC(CNCC2(O)CCNC2)CC1.
What is the InChIKey of N-[4-[[(3-hydroxypyrrolidin-3-yl)methylamino]methyl]cyclohexyl]methanesulfonamide?
The InChIKey is XPBVWKKFFMUBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3S/c1-20(18,19)16-12-4-2-11(3-5-12)8-15-10-13(17)6-7-14-9-13/h11-12,14-17H,2-10H2,1H3.
What are the key properties of N-[4-[[(3-hydroxypyrrolidin-3-yl)methylamino]methyl]cyclohexyl]methanesulfonamide?
N-[4-[[(3-hydroxypyrrolidin-3-yl)methylamino]methyl]cyclohexyl]methanesulfonamide has a molecular weight of 305.44 g/mol, XLogP of -0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3-hydroxypyrrolidin-3-yl)methylamino]methyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 166150807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).