N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-methoxypropane-1-sulfonamide

C21H29N3O6S — CID 44544448

IUPACN-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-methoxypropane-1-sulfonamide
SMILESCON([C@H](C)c1cccc(OC2CCCC2)c1)S(=O)(=O)CCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C21H29N3O6S/c1-16(17-7-5-10-19(15-17)30-18-8-3-4-9-18)24(29-2)31(27,28)14-6-12-23-13-11-20(25)22-21(23)26/h5,7,10-11,13,15-16,18H,3-4,6,8-9,12,14H2,1-2H3,(H,22,25,26)/t16-/m1/s1
InChIKeyLONXALYCGVJUOE-MRXNPFEDSA-N
MW451.55 g/mol
LogP2.20
Rot. Bonds10

About N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-methoxypropane-1-sulfonamide

N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-methoxypropane-1-sulfonamide (PubChem CID 44544448) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-methoxypropane-1-sulfonamide
PubChem CID44544448
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC NameN-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-methoxypropane-1-sulfonamide
SMILESCON([C@H](C)c1cccc(OC2CCCC2)c1)S(=O)(=O)CCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C21H29N3O6S/c1-16(17-7-5-10-19(15-17)30-18-8-3-4-9-18)24(29-2)31(27,28)14-6-12-23-13-11-20(25)22-21(23)26/h5,7,10-11,13,15-16,18H,3-4,6,8-9,12,14H2,1-2H3,(H,22,25,26)/t16-/m1/s1
InChIKeyLONXALYCGVJUOE-MRXNPFEDSA-N
XLogP2.20
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dioxopyrimidin-1-yl)-N-methoxy-N-[(1R)-1-phenylethyl]propane-1-sulfonamide
CID 44544654
1-[5-[(2R)-2-(3-cyclopentyloxyphenyl)propyl]sulfonylpentyl]pyrimidine-2,4-dione
CID 58218256
1-[5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpentyl]pyrimidine-2,4-dione
CID 58218164
N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide
CID 53233948
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]propyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 53232935
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]butyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 146353091
N-[[3-(cyclopropylmethoxy)phenyl]-phenylmethyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 67022228
5-amino-N-[1-(3-cyclopentyloxyphenyl)ethyl]pentane-1-sulfonamide
CID 155346979
1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione
CID 63810428
1-cyclopentyloxy-3-propan-2-ylbenzene
CID 140909564
1-[5-[2-[1-[3-(cyclopropylmethoxy)phenyl]propyl]hydrazinyl]pentyl]pyrimidine-2,4-dione
CID 142399595
N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(methoxymethoxy)propane-1-sulfonamide
CID 70661422

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-methoxypropane-1-sulfonamide?
The IUPAC name of N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-methoxypropane-1-sulfonamide (CID 44544448) is N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-methoxypropane-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-methoxypropane-1-sulfonamide is CON([C@H](C)c1cccc(OC2CCCC2)c1)S(=O)(=O)CCCn1ccc(=O)[nH]c1=O.
What is the InChIKey of N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-methoxypropane-1-sulfonamide?
The InChIKey is LONXALYCGVJUOE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-16(17-7-5-10-19(15-17)30-18-8-3-4-9-18)24(29-2)31(27,28)14-6-12-23-13-11-20(25)22-21(23)26/h5,7,10-11,13,15-16,18H,3-4,6,8-9,12,14H2,1-2H3,(H,22,25,26)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-methoxypropane-1-sulfonamide?
N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-methoxypropane-1-sulfonamide has a molecular weight of 451.55 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-3-(2,4-dioxopyrimidin-1-yl)-N-methoxypropane-1-sulfonamide is sourced from PubChem (CID 44544448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).