(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide

C33H39Cl2N3O5S2 — CID 100504571

IUPAC(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C33H39Cl2N3O5S2/c1-4-43-31-16-9-8-15-30(31)38(45(41,42)26-19-17-25(44-3)18-20-26)22-32(39)37(21-27-28(34)13-10-14-29(27)35)23(2)33(40)36-24-11-6-5-7-12-24/h8-10,13-20,23-24H,4-7,11-12,21-22H2,1-3H3,(H,36,40)/t23-/m0/s1
InChIKeyMPBYZOSATIBCSE-QHCPKHFHSA-N
MW692.73 g/mol
LogP7.18
Rot. Bonds13

About (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 100504571) has the molecular formula C33H39Cl2N3O5S2 and a molecular weight of 692.73 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID100504571
Molecular FormulaC33H39Cl2N3O5S2
Molecular Weight692.73 g/mol
Exact Mass691.17
IUPAC Name(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C33H39Cl2N3O5S2/c1-4-43-31-16-9-8-15-30(31)38(45(41,42)26-19-17-25(44-3)18-20-26)22-32(39)37(21-27-28(34)13-10-14-29(27)35)23(2)33(40)36-24-11-6-5-7-12-24/h8-10,13-20,23-24H,4-7,11-12,21-22H2,1-3H3,(H,36,40)/t23-/m0/s1
InChIKeyMPBYZOSATIBCSE-QHCPKHFHSA-N
XLogP7.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.73
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132646123
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100502274
(2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125055838
N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132639771
(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125059064
(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100519693
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061791
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132644890
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132641770
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125060033
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125094737
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261626

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 100504571) is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide is CCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is MPBYZOSATIBCSE-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H39Cl2N3O5S2/c1-4-43-31-16-9-8-15-30(31)38(45(41,42)26-19-17-25(44-3)18-20-26)22-32(39)37(21-27-28(34)13-10-14-29(27)35)23(2)33(40)36-24-11-6-5-7-12-24/h8-10,13-20,23-24H,4-7,11-12,21-22H2,1-3H3,(H,36,40)/t23-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide?
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 692.73 g/mol, XLogP of 7.18, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100504571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).