(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C32H40ClN3O5S — CID 125068108

IUPAC(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H40ClN3O5S/c1-5-30(32(38)34-22-24(3)4)35(21-20-25-10-8-7-9-11-25)31(37)23-36(27-14-16-28(17-15-27)41-6-2)42(39,40)29-18-12-26(33)13-19-29/h7-19,24,30H,5-6,20-23H2,1-4H3,(H,34,38)/t30-/m1/s1
InChIKeyFGGBLALEARECCO-SSEXGKCCSA-N
MW614.21 g/mol
LogP5.56
Rot. Bonds15

About (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 125068108) has the molecular formula C32H40ClN3O5S and a molecular weight of 614.21 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID125068108
Molecular FormulaC32H40ClN3O5S
Molecular Weight614.21 g/mol
Exact Mass613.24
IUPAC Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H40ClN3O5S/c1-5-30(32(38)34-22-24(3)4)35(21-20-25-10-8-7-9-11-25)31(37)23-36(27-14-16-28(17-15-27)41-6-2)42(39,40)29-18-12-26(33)13-19-29/h7-19,24,30H,5-6,20-23H2,1-4H3,(H,34,38)/t30-/m1/s1
InChIKeyFGGBLALEARECCO-SSEXGKCCSA-N
XLogP5.56
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.21
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 125073366
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125096836
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132755056
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511910
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532934
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 125066453
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125100996
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132750351
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132745435
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632234
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132697549
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132691166

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 125068108) is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is FGGBLALEARECCO-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H40ClN3O5S/c1-5-30(32(38)34-22-24(3)4)35(21-20-25-10-8-7-9-11-25)31(37)23-36(27-14-16-28(17-15-27)41-6-2)42(39,40)29-18-12-26(33)13-19-29/h7-19,24,30H,5-6,20-23H2,1-4H3,(H,34,38)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 614.21 g/mol, XLogP of 5.56, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 125068108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).