N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide

C20H27N3O5S — CID 67022038

IUPACN-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide
SMILESO=c1ccn(CCCCCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C20H27N3O5S/c24-19-9-11-23(20(25)22-19)10-2-1-3-12-29(26,27)21-14-17-5-4-6-18(13-17)28-15-16-7-8-16/h4-6,9,11,13,16,21H,1-3,7-8,10,12,14-15H2,(H,22,24,25)
InChIKeyPJFJCYPVXCMIFE-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.62
Rot. Bonds12

About N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide

N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide (PubChem CID 67022038) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide
PubChem CID67022038
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC NameN-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide
SMILESO=c1ccn(CCCCCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C20H27N3O5S/c24-19-9-11-23(20(25)22-19)10-2-1-3-12-29(26,27)21-14-17-5-4-6-18(13-17)28-15-16-7-8-16/h4-6,9,11,13,16,21H,1-3,7-8,10,12,14-15H2,(H,22,24,25)
InChIKeyPJFJCYPVXCMIFE-UHFFFAOYSA-N
XLogP1.62
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide?
The IUPAC name of N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide (CID 67022038) is N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide.
What is the SMILES notation for N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide?
The canonical SMILES for N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide is O=c1ccn(CCCCCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)[nH]1.
What is the InChIKey of N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide?
The InChIKey is PJFJCYPVXCMIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c24-19-9-11-23(20(25)22-19)10-2-1-3-12-29(26,27)21-14-17-5-4-6-18(13-17)28-15-16-7-8-16/h4-6,9,11,13,16,21H,1-3,7-8,10,12,14-15H2,(H,22,24,25).
What are the key properties of N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide?
N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide has a molecular weight of 421.52 g/mol, XLogP of 1.62, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide is sourced from PubChem (CID 67022038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).