N-methyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethanesulfonamide

C12H20N4O2S — CID 102675424

IUPACN-methyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ncnc2c1CCCCC2
InChIInChI=1S/C12H20N4O2S/c1-13-19(17,18)8-7-14-12-10-5-3-2-4-6-11(10)15-9-16-12/h9,13H,2-8H2,1H3,(H,14,15,16)
InChIKeyCXMQALCMHWDJPZ-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.71
Rot. Bonds5

About N-methyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethanesulfonamide

N-methyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethanesulfonamide (PubChem CID 102675424) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-methyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethanesulfonamide
PubChem CID102675424
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC NameN-methyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ncnc2c1CCCCC2
InChIInChI=1S/C12H20N4O2S/c1-13-19(17,18)8-7-14-12-10-5-3-2-4-6-11(10)15-9-16-12/h9,13H,2-8H2,1H3,(H,14,15,16)
InChIKeyCXMQALCMHWDJPZ-UHFFFAOYSA-N
XLogP0.71
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5,5,5-trifluoropentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 115486583
N-(5-methoxypentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 103827520
N-(2-methoxyethyl)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)ethane-1,2-diamine
CID 83030077
N-(5,5,5-trifluoropentyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 115486566
N-hexyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 63184554
3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)propanoic acid
CID 62833489
1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one
CID 115685896
1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-2-methylpropan-2-ol
CID 63777387
3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)propan-1-ol
CID 62833155
N-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 113492831
2-methyl-5-(5,6,7,8-tetrahydroquinazolin-4-ylamino)pentan-1-ol
CID 103858517
N-(3-methylpentan-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 114174318

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethanesulfonamide?
The IUPAC name of N-methyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethanesulfonamide (CID 102675424) is N-methyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethanesulfonamide.
What is the SMILES notation for N-methyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethanesulfonamide?
The canonical SMILES for N-methyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethanesulfonamide is CNS(=O)(=O)CCNc1ncnc2c1CCCCC2.
What is the InChIKey of N-methyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethanesulfonamide?
The InChIKey is CXMQALCMHWDJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-13-19(17,18)8-7-14-12-10-5-3-2-4-6-11(10)15-9-16-12/h9,13H,2-8H2,1H3,(H,14,15,16).
What are the key properties of N-methyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethanesulfonamide?
N-methyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethanesulfonamide has a molecular weight of 284.38 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)ethanesulfonamide is sourced from PubChem (CID 102675424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).