1-[2,3-bis(phenylmethoxy)propyl]-N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide

C35H40FN3O4S — CID 91282782

IUPAC1-[2,3-bis(phenylmethoxy)propyl]-N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
SMILESCCc1ccc(Nc2c(NS(=O)C3(CC(COCc4ccccc4)OCc4ccccc4)CC3)cc(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C35H40FN3O4S/c1-4-26-15-16-31(30(36)20-26)37-33-32(19-25(2)34(40)39(33)3)38-44(41)35(17-18-35)21-29(43-23-28-13-9-6-10-14-28)24-42-22-27-11-7-5-8-12-27/h5-16,19-20,29,37-38H,4,17-18,21-24H2,1-3H3
InChIKeyJUZJTIOXZIHTQQ-UHFFFAOYSA-N
MW617.79 g/mol
LogP6.94
Rot. Bonds15

About 1-[2,3-bis(phenylmethoxy)propyl]-N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide

1-[2,3-bis(phenylmethoxy)propyl]-N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide (PubChem CID 91282782) has the molecular formula C35H40FN3O4S and a molecular weight of 617.79 g/mol. Its IUPAC name is 1-[2,3-bis(phenylmethoxy)propyl]-N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide.

Molecular Properties

Compound Name1-[2,3-bis(phenylmethoxy)propyl]-N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
PubChem CID91282782
Molecular FormulaC35H40FN3O4S
Molecular Weight617.79 g/mol
Exact Mass617.27
IUPAC Name1-[2,3-bis(phenylmethoxy)propyl]-N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
SMILESCCc1ccc(Nc2c(NS(=O)C3(CC(COCc4ccccc4)OCc4ccccc4)CC3)cc(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C35H40FN3O4S/c1-4-26-15-16-31(30(36)20-26)37-33-32(19-25(2)34(40)39(33)3)38-44(41)35(17-18-35)21-29(43-23-28-13-9-6-10-14-28)24-42-22-27-11-7-5-8-12-27/h5-16,19-20,29,37-38H,4,17-18,21-24H2,1-3H3
InChIKeyJUZJTIOXZIHTQQ-UHFFFAOYSA-N
XLogP6.94
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.79
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-sulfinamide
CID 90917302
N-[2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-hydroxyphenyl)cyclopropane-1-sulfinamide
CID 91355660
N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
CID 46916398
1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonic acid
CID 86674672
propan-2-yl 1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonate
CID 86674673
[1-[2,3-bis(phenylmethoxy)propoxymethoxy]-3-phenylmethoxypropan-2-yl]oxymethylbenzene
CID 57272060
3-[1,3-bis(phenylmethoxy)propan-2-yl]-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]cyclobutane-1-sulfonamide
CID 67345136
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropanal
CID 174577529
1-ethyl-4-(phenylmethoxymethyl)benzene
CID 123410479
2,6,7-trimethyl-4-phenyl-3-(phenylmethoxymethyl)isoquinolin-1-one
CID 67690641
ethane;2-[(2R)-1-phenylmethoxypent-4-en-2-yl]oxyacetaldehyde
CID 144540878
2-(2-fluoro-4-iodoanilino)-N-methoxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 59342492

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(phenylmethoxy)propyl]-N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide?
The IUPAC name of 1-[2,3-bis(phenylmethoxy)propyl]-N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide (CID 91282782) is 1-[2,3-bis(phenylmethoxy)propyl]-N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide.
What is the SMILES notation for 1-[2,3-bis(phenylmethoxy)propyl]-N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide?
The canonical SMILES for 1-[2,3-bis(phenylmethoxy)propyl]-N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide is CCc1ccc(Nc2c(NS(=O)C3(CC(COCc4ccccc4)OCc4ccccc4)CC3)cc(C)c(=O)n2C)c(F)c1.
What is the InChIKey of 1-[2,3-bis(phenylmethoxy)propyl]-N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide?
The InChIKey is JUZJTIOXZIHTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN3O4S/c1-4-26-15-16-31(30(36)20-26)37-33-32(19-25(2)34(40)39(33)3)38-44(41)35(17-18-35)21-29(43-23-28-13-9-6-10-14-28)24-42-22-27-11-7-5-8-12-27/h5-16,19-20,29,37-38H,4,17-18,21-24H2,1-3H3.
What are the key properties of 1-[2,3-bis(phenylmethoxy)propyl]-N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide?
1-[2,3-bis(phenylmethoxy)propyl]-N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide has a molecular weight of 617.79 g/mol, XLogP of 6.94, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(phenylmethoxy)propyl]-N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide is sourced from PubChem (CID 91282782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).