2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide

C25H29ClFN3O4S — CID 28625880

IUPAC2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide
SMILESCc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C25H29ClFN3O4S/c1-17-7-9-19(10-8-17)29-24(32)15-35(34)16-25(33)30(20-11-12-22(27)21(26)13-20)14-23(31)28-18-5-3-2-4-6-18/h7-13,18H,2-6,14-16H2,1H3,(H,28,31)(H,29,32)/t35-/m1/s1
InChIKeyDUNBYZZVGFUXKS-PGUFJCEWSA-N
MW522.04 g/mol
LogP3.96
Rot. Bonds9

About 2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide

2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide (PubChem CID 28625880) has the molecular formula C25H29ClFN3O4S and a molecular weight of 522.04 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide
PubChem CID28625880
Molecular FormulaC25H29ClFN3O4S
Molecular Weight522.04 g/mol
Exact Mass521.16
IUPAC Name2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide
SMILESCc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C25H29ClFN3O4S/c1-17-7-9-19(10-8-17)29-24(32)15-35(34)16-25(33)30(20-11-12-22(27)21(26)13-20)14-23(31)28-18-5-3-2-4-6-18/h7-13,18H,2-6,14-16H2,1H3,(H,28,31)(H,29,32)/t35-/m1/s1
InChIKeyDUNBYZZVGFUXKS-PGUFJCEWSA-N
XLogP3.96
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.04
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide with MolForge

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Related Compounds

N-cyclohexyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)acetamide
CID 3182279
N-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide
CID 98097390
2-[4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide
CID 98092079
N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
CID 3208472
2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide
CID 98092088
(2R)-2-[4-chloro-N-[2-[(S)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylpropanamide
CID 98097412
2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide
CID 3182163
(2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide
CID 25453031
2-[tert-butyl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]-N-cyclohexylacetamide
CID 3182261
N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
CID 3190458
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide
CID 3182274
N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 155902534

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide?
The IUPAC name of 2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide (CID 28625880) is 2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide is Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCCC2)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide?
The InChIKey is DUNBYZZVGFUXKS-PGUFJCEWSA-N. The full InChI is InChI=1S/C25H29ClFN3O4S/c1-17-7-9-19(10-8-17)29-24(32)15-35(34)16-25(33)30(20-11-12-22(27)21(26)13-20)14-23(31)28-18-5-3-2-4-6-18/h7-13,18H,2-6,14-16H2,1H3,(H,28,31)(H,29,32)/t35-/m1/s1.
What are the key properties of 2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide?
2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide has a molecular weight of 522.04 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclohexylacetamide is sourced from PubChem (CID 28625880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).