N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide

C20H29N3O6S — CID 135220300

IUPACN-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide
SMILESC[C@@H](NS(=O)(=O)CCOCCN1CCC(=O)NC1=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C20H29N3O6S/c1-15(17-3-2-4-18(13-17)29-14-16-5-6-16)22-30(26,27)12-11-28-10-9-23-8-7-19(24)21-20(23)25/h2-4,13,15-16,22H,5-12,14H2,1H3,(H,21,24,25)/t15-/m1/s1
InChIKeyOHVUHHQBTBIHGG-OAHLLOKOSA-N
MW439.53 g/mol
LogP1.41
Rot. Bonds12

About N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide

N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide (PubChem CID 135220300) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide
PubChem CID135220300
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC NameN-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide
SMILESC[C@@H](NS(=O)(=O)CCOCCN1CCC(=O)NC1=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C20H29N3O6S/c1-15(17-3-2-4-18(13-17)29-14-16-5-6-16)22-30(26,27)12-11-28-10-9-23-8-7-19(24)21-20(23)25/h2-4,13,15-16,22H,5-12,14H2,1H3,(H,21,24,25)/t15-/m1/s1
InChIKeyOHVUHHQBTBIHGG-OAHLLOKOSA-N
XLogP1.41
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione
CID 157454422
1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione
CID 149387417
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
CID 135204065
N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146352828
1-[2-[2-[[1-[3-(cyclopropylmethoxy)phenyl]cyclopropyl]methylsulfonyl]ethoxy]ethyl]imidazolidine-2,4-dione
CID 149326845
3-(cyclopropylmethoxy)-N-[3-[2-(2,4-dioxoimidazolidin-1-yl)ethoxy]propyl]benzenesulfonamide
CID 134542844
N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide
CID 123847966
N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 67021759
N-[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxo-1,3-diazinan-1-yl)pentane-1-sulfonamide
CID 135378815
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]propyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 53232935
N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 67022228
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]propyl]but-3-ene-1-sulfonamide
CID 134541356

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide?
The IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide (CID 135220300) is N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide?
The canonical SMILES for N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide is C[C@@H](NS(=O)(=O)CCOCCN1CCC(=O)NC1=O)c1cccc(OCC2CC2)c1.
What is the InChIKey of N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide?
The InChIKey is OHVUHHQBTBIHGG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-15(17-3-2-4-18(13-17)29-14-16-5-6-16)22-30(26,27)12-11-28-10-9-23-8-7-19(24)21-20(23)25/h2-4,13,15-16,22H,5-12,14H2,1H3,(H,21,24,25)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide?
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide has a molecular weight of 439.53 g/mol, XLogP of 1.41, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide is sourced from PubChem (CID 135220300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).