N-[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide

C21H31N3O6S — CID 67021709

IUPACN-[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC(C)(C)C)c1
InChIInChI=1S/C21H31N3O6S/c1-16(17-7-5-8-18(13-17)30-14-21(2,3)4)23-31(27,28)12-6-11-29-15-24-10-9-19(25)22-20(24)26/h5,7-10,13,16,23H,6,11-12,14-15H2,1-4H3,(H,22,25,26)/t16-/m1/s1
InChIKeySKCXZDDCXCNOFT-MRXNPFEDSA-N
MW453.56 g/mol
LogP2.01
Rot. Bonds11

About N-[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide

N-[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 67021709) has the molecular formula C21H31N3O6S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
PubChem CID67021709
Molecular FormulaC21H31N3O6S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC NameN-[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC(C)(C)C)c1
InChIInChI=1S/C21H31N3O6S/c1-16(17-7-5-8-18(13-17)30-14-21(2,3)4)23-31(27,28)12-6-11-29-15-24-10-9-19(25)22-20(24)26/h5,7-10,13,16,23H,6,11-12,14-15H2,1-4H3,(H,22,25,26)/t16-/m1/s1
InChIKeySKCXZDDCXCNOFT-MRXNPFEDSA-N
XLogP2.01
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.01
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-[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 67021709) is N-[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC(C)(C)C)c1.
What is the InChIKey of N-[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The InChIKey is SKCXZDDCXCNOFT-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H31N3O6S/c1-16(17-7-5-8-18(13-17)30-14-21(2,3)4)23-31(27,28)12-6-11-29-15-24-10-9-19(25)22-20(24)26/h5,7-10,13,16,23H,6,11-12,14-15H2,1-4H3,(H,22,25,26)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
N-[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 453.56 g/mol, XLogP of 2.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 67021709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).