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

C21H23N3O5S — CID 67022102

IUPACN-benzhydryl-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C21H23N3O5S/c25-19-12-13-24(21(26)22-19)16-29-14-7-15-30(27,28)23-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-13,20,23H,7,14-16H2,(H,22,25,26)
InChIKeyKIXQYODRSQTSFP-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.61
Rot. Bonds10

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

N-benzhydryl-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 67022102) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-benzhydryl-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-benzhydryl-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
PubChem CID67022102
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN-benzhydryl-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C21H23N3O5S/c25-19-12-13-24(21(26)22-19)16-29-14-7-15-30(27,28)23-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-13,20,23H,7,14-16H2,(H,22,25,26)
InChIKeyKIXQYODRSQTSFP-UHFFFAOYSA-N
XLogP1.61
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.61
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-benzhydryl-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-benzhydryl-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 67022102) is N-benzhydryl-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-benzhydryl-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-benzhydryl-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is O=c1ccn(COCCCS(=O)(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of N-benzhydryl-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The InChIKey is KIXQYODRSQTSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c25-19-12-13-24(21(26)22-19)16-29-14-7-15-30(27,28)23-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-13,20,23H,7,14-16H2,(H,22,25,26).
What are the key properties of N-benzhydryl-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
N-benzhydryl-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 429.50 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 67022102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).