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

C21H22ClN3O5S — CID 141353229

IUPACN-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NC(c2ccccc2)c2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C21H22ClN3O5S/c22-18-9-4-8-17(14-18)20(16-6-2-1-3-7-16)24-31(28,29)13-5-12-30-15-25-11-10-19(26)23-21(25)27/h1-4,6-11,14,20,24H,5,12-13,15H2,(H,23,26,27)
InChIKeyNXBPOBMFOLZWPW-UHFFFAOYSA-N
MW463.94 g/mol
LogP2.26
Rot. Bonds10

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

N-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 141353229) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
PubChem CID141353229
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC NameN-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NC(c2ccccc2)c2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C21H22ClN3O5S/c22-18-9-4-8-17(14-18)20(16-6-2-1-3-7-16)24-31(28,29)13-5-12-30-15-25-11-10-19(26)23-21(25)27/h1-4,6-11,14,20,24H,5,12-13,15H2,(H,23,26,27)
InChIKeyNXBPOBMFOLZWPW-UHFFFAOYSA-N
XLogP2.26
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 52.26
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-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 141353229) is N-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is O=c1ccn(COCCCS(=O)(=O)NC(c2ccccc2)c2cccc(Cl)c2)c(=O)[nH]1.
What is the InChIKey of N-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The InChIKey is NXBPOBMFOLZWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c22-18-9-4-8-17(14-18)20(16-6-2-1-3-7-16)24-31(28,29)13-5-12-30-15-25-11-10-19(26)23-21(25)27/h1-4,6-11,14,20,24H,5,12-13,15H2,(H,23,26,27).
What are the key properties of N-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
N-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 463.94 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)-phenylmethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 141353229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).