N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide

C25H29N3O6S — CID 67021759

IUPACN-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NC(c2ccccc2)c2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C25H29N3O6S/c29-23-12-13-28(25(30)26-23)18-33-14-5-15-35(31,32)27-24(20-6-2-1-3-7-20)21-8-4-9-22(16-21)34-17-19-10-11-19/h1-4,6-9,12-13,16,19,24,27H,5,10-11,14-15,17-18H2,(H,26,29,30)
InChIKeyZMVSYAHRWNAOGX-UHFFFAOYSA-N
MW499.59 g/mol
LogP2.40
Rot. Bonds13

About N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide

N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 67021759) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
PubChem CID67021759
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC NameN-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NC(c2ccccc2)c2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C25H29N3O6S/c29-23-12-13-28(25(30)26-23)18-33-14-5-15-35(31,32)27-24(20-6-2-1-3-7-20)21-8-4-9-22(16-21)34-17-19-10-11-19/h1-4,6-9,12-13,16,19,24,27H,5,10-11,14-15,17-18H2,(H,26,29,30)
InChIKeyZMVSYAHRWNAOGX-UHFFFAOYSA-N
XLogP2.40
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 67022228
N-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 141353229
1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-3-methylbutyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218460
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]propyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 53232935
N-[3-[3-(cyclopropylmethoxy)phenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 67022059
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]butyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 146353091
3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(2-methylphenyl)-phenylmethyl]propane-1-sulfonamide
CID 67022128
1-[3-[2-[3-(cyclopropylmethoxy)phenyl]-2-methylpropyl]sulfonylpropoxymethyl]pyrimidine-2,4-dione
CID 58218424
1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione
CID 58218164
1-[5-[2-[1-[3-(cyclopropylmethoxy)phenyl]propyl]hydrazinyl]pentyl]pyrimidine-2,4-dione
CID 142399595
N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 67022213
N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146352828

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 67021759) is N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is O=c1ccn(COCCCS(=O)(=O)NC(c2ccccc2)c2cccc(OCC3CC3)c2)c(=O)[nH]1.
What is the InChIKey of N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The InChIKey is ZMVSYAHRWNAOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c29-23-12-13-28(25(30)26-23)18-33-14-5-15-35(31,32)27-24(20-6-2-1-3-7-20)21-8-4-9-22(16-21)34-17-19-10-11-19/h1-4,6-9,12-13,16,19,24,27H,5,10-11,14-15,17-18H2,(H,26,29,30).
What are the key properties of N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 499.59 g/mol, XLogP of 2.40, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 67021759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).