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

C21H29N3O6S — CID 57387036

IUPACN-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESCC(C)(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C21H29N3O6S/c1-21(2,17-5-3-6-18(13-17)30-14-16-7-8-16)23-31(27,28)12-4-11-29-15-24-10-9-19(25)22-20(24)26/h3,5-6,9-10,13,16,23H,4,7-8,11-12,14-15H2,1-2H3,(H,22,25,26)
InChIKeyOESNCODNKIYESF-UHFFFAOYSA-N
MW451.55 g/mol
LogP1.54
Rot. Bonds12

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

N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 57387036) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
PubChem CID57387036
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC NameN-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESCC(C)(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C21H29N3O6S/c1-21(2,17-5-3-6-18(13-17)30-14-16-7-8-16)23-31(27,28)12-4-11-29-15-24-10-9-19(25)22-20(24)26/h3,5-6,9-10,13,16,23H,4,7-8,11-12,14-15H2,1-2H3,(H,22,25,26)
InChIKeyOESNCODNKIYESF-UHFFFAOYSA-N
XLogP1.54
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 57387036) is N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is CC(C)(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1.
What is the InChIKey of N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The InChIKey is OESNCODNKIYESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-21(2,17-5-3-6-18(13-17)30-14-16-7-8-16)23-31(27,28)12-4-11-29-15-24-10-9-19(25)22-20(24)26/h3,5-6,9-10,13,16,23H,4,7-8,11-12,14-15H2,1-2H3,(H,22,25,26).
What are the key properties of N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 451.55 g/mol, XLogP of 1.54, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 57387036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).