(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide

C26H30ClN3O6S — CID 98092162

IUPAC(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C26H30ClN3O6S/c1-17(26(33)29-19-5-3-2-4-6-19)30(21-10-7-18(27)8-11-21)25(32)15-37(34)14-24(31)28-20-9-12-22-23(13-20)36-16-35-22/h7-13,17,19H,2-6,14-16H2,1H3,(H,28,31)(H,29,33)/t17-,37-/m1/s1
InChIKeyNVAKMGYWCHWUIB-SAUQAEGZSA-N
MW548.06 g/mol
LogP3.63
Rot. Bonds9

About (2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide

(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide (PubChem CID 98092162) has the molecular formula C26H30ClN3O6S and a molecular weight of 548.06 g/mol. Its IUPAC name is (2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide
PubChem CID98092162
Molecular FormulaC26H30ClN3O6S
Molecular Weight548.06 g/mol
Exact Mass547.15
IUPAC Name(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C26H30ClN3O6S/c1-17(26(33)29-19-5-3-2-4-6-19)30(21-10-7-18(27)8-11-21)25(32)15-37(34)14-24(31)28-20-9-12-22-23(13-20)36-16-35-22/h7-13,17,19H,2-6,14-16H2,1H3,(H,28,31)(H,29,33)/t17-,37-/m1/s1
InChIKeyNVAKMGYWCHWUIB-SAUQAEGZSA-N
XLogP3.63
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.06
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-4-fluoroanilino)-N-cyclohexylpropanamide
CID 3182338
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-methylanilino)-N-cyclopentylpropanamide
CID 25452734
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-fluoroanilino)-N-cyclopentylpropanamide
CID 25452971
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide
CID 3182333
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-fluoroanilino)-N-cyclopentylpropanamide
CID 25452923
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide
CID 3182169
(2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide
CID 25453031
N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
CID 3182348
(2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide
CID 98105330
(2S)-N-cyclohexyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25453579
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
(2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 51512299

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide (CID 98092162) is (2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide is C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide?
The InChIKey is NVAKMGYWCHWUIB-SAUQAEGZSA-N. The full InChI is InChI=1S/C26H30ClN3O6S/c1-17(26(33)29-19-5-3-2-4-6-19)30(21-10-7-18(27)8-11-21)25(32)15-37(34)14-24(31)28-20-9-12-22-23(13-20)36-16-35-22/h7-13,17,19H,2-6,14-16H2,1H3,(H,28,31)(H,29,33)/t17-,37-/m1/s1.
What are the key properties of (2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide?
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide has a molecular weight of 548.06 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide is sourced from PubChem (CID 98092162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).