N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide

C12H17ClN4O3S — CID 79080061

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide
SMILESO=S(=O)(NCC1CN2CCCC2CO1)c1cnc(Cl)nc1
InChIInChI=1S/C12H17ClN4O3S/c13-12-14-5-11(6-15-12)21(18,19)16-4-10-7-17-3-1-2-9(17)8-20-10/h5-6,9-10,16H,1-4,7-8H2
InChIKeyCHLKAANMLRIWIS-UHFFFAOYSA-N
MW332.81 g/mol
LogP0.27
Rot. Bonds4

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide (PubChem CID 79080061) has the molecular formula C12H17ClN4O3S and a molecular weight of 332.81 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide
PubChem CID79080061
Molecular FormulaC12H17ClN4O3S
Molecular Weight332.81 g/mol
Exact Mass332.07
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide
SMILESO=S(=O)(NCC1CN2CCCC2CO1)c1cnc(Cl)nc1
InChIInChI=1S/C12H17ClN4O3S/c13-12-14-5-11(6-15-12)21(18,19)16-4-10-7-17-3-1-2-9(17)8-20-10/h5-6,9-10,16H,1-4,7-8H2
InChIKeyCHLKAANMLRIWIS-UHFFFAOYSA-N
XLogP0.27
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide with MolForge

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine
CID 79633146
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)ethanesulfonamide
CID 78917432
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloroethanesulfonamide
CID 107652152
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)propane-1-sulfonamide
CID 78986312
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,5-dichloropyridin-2-amine
CID 79072221
2-chloro-N-(cyclopropylmethyl)pyrimidine-5-sulfonamide
CID 43456299
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromopyrimidin-2-amine
CID 78953515
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyridine-4-carboxamide
CID 114918645
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-methoxypyrimidin-4-amine
CID 80757942
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide
CID 106070613
(3R)-3-(chloromethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 138550760
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-5-chloropyridine-4-carboxamide
CID 114923988

Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide (CID 79080061) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide is O=S(=O)(NCC1CN2CCCC2CO1)c1cnc(Cl)nc1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide?
The InChIKey is CHLKAANMLRIWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3S/c13-12-14-5-11(6-15-12)21(18,19)16-4-10-7-17-3-1-2-9(17)8-20-10/h5-6,9-10,16H,1-4,7-8H2.
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide has a molecular weight of 332.81 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide is sourced from PubChem (CID 79080061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).