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

C23H31N3O6S — CID 67022033

IUPACN-[1-[3-(cyclopropylmethoxy)phenyl]cyclopentyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NC2(c3cccc(OCC4CC4)c3)CCCC2)c(=O)[nH]1
InChIInChI=1S/C23H31N3O6S/c27-21-9-12-26(22(28)24-21)17-31-13-4-14-33(29,30)25-23(10-1-2-11-23)19-5-3-6-20(15-19)32-16-18-7-8-18/h3,5-6,9,12,15,18,25H,1-2,4,7-8,10-11,13-14,16-17H2,(H,24,27,28)
InChIKeyFRFRDHDQXKSFJD-UHFFFAOYSA-N
MW477.58 g/mol
LogP2.08
Rot. Bonds12

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

N-[1-[3-(cyclopropylmethoxy)phenyl]cyclopentyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 67022033) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is N-[1-[3-(cyclopropylmethoxy)phenyl]cyclopentyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-(cyclopropylmethoxy)phenyl]cyclopentyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
PubChem CID67022033
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC NameN-[1-[3-(cyclopropylmethoxy)phenyl]cyclopentyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NC2(c3cccc(OCC4CC4)c3)CCCC2)c(=O)[nH]1
InChIInChI=1S/C23H31N3O6S/c27-21-9-12-26(22(28)24-21)17-31-13-4-14-33(29,30)25-23(10-1-2-11-23)19-5-3-6-20(15-19)32-16-18-7-8-18/h3,5-6,9,12,15,18,25H,1-2,4,7-8,10-11,13-14,16-17H2,(H,24,27,28)
InChIKeyFRFRDHDQXKSFJD-UHFFFAOYSA-N
XLogP2.08
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 52.08
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(cyclopropylmethoxy)phenyl]cyclopentyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-[1-[3-(cyclopropylmethoxy)phenyl]cyclopentyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 67022033) is N-[1-[3-(cyclopropylmethoxy)phenyl]cyclopentyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-[1-[3-(cyclopropylmethoxy)phenyl]cyclopentyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-[1-[3-(cyclopropylmethoxy)phenyl]cyclopentyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is O=c1ccn(COCCCS(=O)(=O)NC2(c3cccc(OCC4CC4)c3)CCCC2)c(=O)[nH]1.
What is the InChIKey of N-[1-[3-(cyclopropylmethoxy)phenyl]cyclopentyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The InChIKey is FRFRDHDQXKSFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S/c27-21-9-12-26(22(28)24-21)17-31-13-4-14-33(29,30)25-23(10-1-2-11-23)19-5-3-6-20(15-19)32-16-18-7-8-18/h3,5-6,9,12,15,18,25H,1-2,4,7-8,10-11,13-14,16-17H2,(H,24,27,28).
What are the key properties of N-[1-[3-(cyclopropylmethoxy)phenyl]cyclopentyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
N-[1-[3-(cyclopropylmethoxy)phenyl]cyclopentyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 477.58 g/mol, XLogP of 2.08, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(cyclopropylmethoxy)phenyl]cyclopentyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 67022033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).