N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid

C41H46N3O14PS3 — CID 159950539

IUPACN-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
SMILESCCOP(=O)(Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(ON3CCCC3)c2)n1)OCC.COc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1
InChIInChI=1S/C26H32N3O8PS2.C15H14O6S/c1-4-34-38(31,35-5-2)17-20-18-39-26(27-20)28-25(30)19-14-22(16-23(15-19)37-29-12-6-7-13-29)36-21-8-10-24(11-9-21)40(3,32)33;1-20-12-7-10(15(16)17)8-13(9-12)21-11-3-5-14(6-4-11)22(2,18)19/h8-11,14-16,18H,4-7,12-13,17H2,1-3H3,(H,27,28,30);3-9H,1-2H3,(H,16,17)
InChIKeyOCAZLWYFKKPKNY-UHFFFAOYSA-N
MW932.00 g/mol
LogP8.34
Rot. Bonds18

About N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid

N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid (PubChem CID 159950539) has the molecular formula C41H46N3O14PS3 and a molecular weight of 932.00 g/mol. Its IUPAC name is N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid.

Molecular Properties

Compound NameN-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
PubChem CID159950539
Molecular FormulaC41H46N3O14PS3
Molecular Weight932.00 g/mol
Exact Mass931.19
IUPAC NameN-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
SMILESCCOP(=O)(Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(ON3CCCC3)c2)n1)OCC.COc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1
InChIInChI=1S/C26H32N3O8PS2.C15H14O6S/c1-4-34-38(31,35-5-2)17-20-18-39-26(27-20)28-25(30)19-14-22(16-23(15-19)37-29-12-6-7-13-29)36-21-8-10-24(11-9-21)40(3,32)33;1-20-12-7-10(15(16)17)8-13(9-12)21-11-3-5-14(6-4-11)22(2,18)19/h8-11,14-16,18H,4-7,12-13,17H2,1-3H3,(H,27,28,30);3-9H,1-2H3,(H,16,17)
InChIKeyOCAZLWYFKKPKNY-UHFFFAOYSA-N
XLogP8.34
TPSA223.26 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.00
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide
CID 58266162
ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid
CID 58266028
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10458860
3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)-N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 77107873
3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59649435
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10028607
3,5-dimethoxy-N-[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]benzamide
CID 41226438
ethyl 2-[2-[[3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 142720300
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 11719585
N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 87420234
N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide
CID 90655314
acetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 143606708

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid?
The IUPAC name of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid (CID 159950539) is N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid.
What is the SMILES notation for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid?
The canonical SMILES for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid is CCOP(=O)(Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(ON3CCCC3)c2)n1)OCC.COc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1.
What is the InChIKey of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid?
The InChIKey is OCAZLWYFKKPKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N3O8PS2.C15H14O6S/c1-4-34-38(31,35-5-2)17-20-18-39-26(27-20)28-25(30)19-14-22(16-23(15-19)37-29-12-6-7-13-29)36-21-8-10-24(11-9-21)40(3,32)33;1-20-12-7-10(15(16)17)8-13(9-12)21-11-3-5-14(6-4-11)22(2,18)19/h8-11,14-16,18H,4-7,12-13,17H2,1-3H3,(H,27,28,30);3-9H,1-2H3,(H,16,17).
What are the key properties of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid?
N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid has a molecular weight of 932.00 g/mol, XLogP of 8.34, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid is sourced from PubChem (CID 159950539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).