N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide

C27H29FN2O4S — CID 167555981

IUPACN-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide
SMILESCOc1ccccc1CN1CCC(S(=O)(=O)NCC(=O)c2cc(-c3ccccc3)cc(C)c2F)C1
InChIInChI=1S/C27H29FN2O4S/c1-19-14-22(20-8-4-3-5-9-20)15-24(27(19)28)25(31)16-29-35(32,33)23-12-13-30(18-23)17-21-10-6-7-11-26(21)34-2/h3-11,14-15,23,29H,12-13,16-18H2,1-2H3
InChIKeyVDIXKWFFGXHGRZ-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.19
Rot. Bonds9

About N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide

N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide (PubChem CID 167555981) has the molecular formula C27H29FN2O4S and a molecular weight of 496.60 g/mol. Its IUPAC name is N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide
PubChem CID167555981
Molecular FormulaC27H29FN2O4S
Molecular Weight496.60 g/mol
Exact Mass496.18
IUPAC NameN-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide
SMILESCOc1ccccc1CN1CCC(S(=O)(=O)NCC(=O)c2cc(-c3ccccc3)cc(C)c2F)C1
InChIInChI=1S/C27H29FN2O4S/c1-19-14-22(20-8-4-3-5-9-20)15-24(27(19)28)25(31)16-29-35(32,33)23-12-13-30(18-23)17-21-10-6-7-11-26(21)34-2/h3-11,14-15,23,29H,12-13,16-18H2,1-2H3
InChIKeyVDIXKWFFGXHGRZ-UHFFFAOYSA-N
XLogP4.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]piperidine-1-carboxylate
CID 167611676
N-[2-(2-methoxy-3-methyl-5-phenylphenyl)-2-oxoethyl]cyclohexanesulfonamide
CID 167622583
2-fluoro-N'-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide
CID 142366434
3-chloro-N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]benzenesulfonamide
CID 167641467
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 24904459
2-[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 56910155
2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95725201
4-chloro-1-[(2-methoxyphenyl)methyl]piperidine
CID 63389508
3-[3-[2-(cyclohexylmethylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-(2-methoxyethyl)benzamide
CID 167623424
1-[(2-methoxy-4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 75501255
N-[2-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 55951097
4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 104794846

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide?
The IUPAC name of N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide (CID 167555981) is N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide.
What is the SMILES notation for N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide?
The canonical SMILES for N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide is COc1ccccc1CN1CCC(S(=O)(=O)NCC(=O)c2cc(-c3ccccc3)cc(C)c2F)C1.
What is the InChIKey of N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide?
The InChIKey is VDIXKWFFGXHGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4S/c1-19-14-22(20-8-4-3-5-9-20)15-24(27(19)28)25(31)16-29-35(32,33)23-12-13-30(18-23)17-21-10-6-7-11-26(21)34-2/h3-11,14-15,23,29H,12-13,16-18H2,1-2H3.
What are the key properties of N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide?
N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide has a molecular weight of 496.60 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-3-sulfonamide is sourced from PubChem (CID 167555981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).