N-[4-[[[(3S)-pyrrolidin-3-yl]methylamino]methyl]cyclohexyl]ethanesulfonamide

C14H29N3O2S — CID 166150619

IUPACN-[4-[[[(3S)-pyrrolidin-3-yl]methylamino]methyl]cyclohexyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCC(CNC[C@H]2CCNC2)CC1
InChIInChI=1S/C14H29N3O2S/c1-2-20(18,19)17-14-5-3-12(4-6-14)9-16-11-13-7-8-15-10-13/h12-17H,2-11H2,1H3/t12?,13-,14?/m0/s1
InChIKeyMHMBCQPFXMSXNY-MOKVOYLWSA-N
MW303.47 g/mol
LogP0.68
Rot. Bonds7

About N-[4-[[[(3S)-pyrrolidin-3-yl]methylamino]methyl]cyclohexyl]ethanesulfonamide

N-[4-[[[(3S)-pyrrolidin-3-yl]methylamino]methyl]cyclohexyl]ethanesulfonamide (PubChem CID 166150619) has the molecular formula C14H29N3O2S and a molecular weight of 303.47 g/mol. Its IUPAC name is N-[4-[[[(3S)-pyrrolidin-3-yl]methylamino]methyl]cyclohexyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[[(3S)-pyrrolidin-3-yl]methylamino]methyl]cyclohexyl]ethanesulfonamide
PubChem CID166150619
Molecular FormulaC14H29N3O2S
Molecular Weight303.47 g/mol
Exact Mass303.20
IUPAC NameN-[4-[[[(3S)-pyrrolidin-3-yl]methylamino]methyl]cyclohexyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCC(CNC[C@H]2CCNC2)CC1
InChIInChI=1S/C14H29N3O2S/c1-2-20(18,19)17-14-5-3-12(4-6-14)9-16-11-13-7-8-15-10-13/h12-17H,2-11H2,1H3/t12?,13-,14?/m0/s1
InChIKeyMHMBCQPFXMSXNY-MOKVOYLWSA-N
XLogP0.68
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Trans-(4-(methylamino)cyclohexyl)methanesulfonic acid
CID 130297570
2-(2-(Aminomethyl)cyclopentyl)-1lambda6,2-thiazolidine-1,1-dione
CID 43619968
1-(butylsulfonyl)-4-tetrahydro-1H-pyrrol-3-ylpiperidine
CID 91910159
1-Propylsulfonyl-4-pyrrolidin-3-ylpiperidine
CID 110197847
(3S)-N-(4-ethylcyclohexyl)-1,1-dioxothiolan-3-amine
CID 28435939
1-cyclohexyl-N-(1-methylpiperidin-4-yl)methanesulfonamide
CID 56790967
3-[[4-(Trifluoromethyl)cyclohexyl]amino]propane-1-sulfonamide
CID 64753668
2-[[4-(Trifluoromethyl)cyclohexyl]amino]ethanesulfonamide
CID 64756282
N-ethyl-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethanesulfonamide
CID 104844787
N,N-dimethyl-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethanesulfonamide
CID 106335034
N-methyl-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethanesulfonamide
CID 113723526
N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 121520132

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(3S)-pyrrolidin-3-yl]methylamino]methyl]cyclohexyl]ethanesulfonamide?
The IUPAC name of N-[4-[[[(3S)-pyrrolidin-3-yl]methylamino]methyl]cyclohexyl]ethanesulfonamide (CID 166150619) is N-[4-[[[(3S)-pyrrolidin-3-yl]methylamino]methyl]cyclohexyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[[[(3S)-pyrrolidin-3-yl]methylamino]methyl]cyclohexyl]ethanesulfonamide?
The canonical SMILES for N-[4-[[[(3S)-pyrrolidin-3-yl]methylamino]methyl]cyclohexyl]ethanesulfonamide is CCS(=O)(=O)NC1CCC(CNC[C@H]2CCNC2)CC1.
What is the InChIKey of N-[4-[[[(3S)-pyrrolidin-3-yl]methylamino]methyl]cyclohexyl]ethanesulfonamide?
The InChIKey is MHMBCQPFXMSXNY-MOKVOYLWSA-N. The full InChI is InChI=1S/C14H29N3O2S/c1-2-20(18,19)17-14-5-3-12(4-6-14)9-16-11-13-7-8-15-10-13/h12-17H,2-11H2,1H3/t12?,13-,14?/m0/s1.
What are the key properties of N-[4-[[[(3S)-pyrrolidin-3-yl]methylamino]methyl]cyclohexyl]ethanesulfonamide?
N-[4-[[[(3S)-pyrrolidin-3-yl]methylamino]methyl]cyclohexyl]ethanesulfonamide has a molecular weight of 303.47 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(3S)-pyrrolidin-3-yl]methylamino]methyl]cyclohexyl]ethanesulfonamide is sourced from PubChem (CID 166150619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).