2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C25H30Cl3N3O4S — CID 132630998

IUPAC2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C25H30Cl3N3O4S/c1-17(25(33)29-21-6-4-3-5-7-21)30(15-18-8-10-19(26)11-9-18)24(32)16-31(36(2,34)35)23-14-20(27)12-13-22(23)28/h8-14,17,21H,3-7,15-16H2,1-2H3,(H,29,33)
InChIKeyYMXOHVANJAEEHI-UHFFFAOYSA-N
MW574.96 g/mol
LogP5.28
Rot. Bonds9

About 2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 132630998) has the molecular formula C25H30Cl3N3O4S and a molecular weight of 574.96 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID132630998
Molecular FormulaC25H30Cl3N3O4S
Molecular Weight574.96 g/mol
Exact Mass573.10
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C25H30Cl3N3O4S/c1-17(25(33)29-21-6-4-3-5-7-21)30(15-18-8-10-19(26)11-9-18)24(32)16-31(36(2,34)35)23-14-20(27)12-13-22(23)28/h8-14,17,21H,3-7,15-16H2,1-2H3,(H,29,33)
InChIKeyYMXOHVANJAEEHI-UHFFFAOYSA-N
XLogP5.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.96
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132630383
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100568580
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132633489
(2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125052371
N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132630382
2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132626608
(2S)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100565899
(2S)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525392
(2R)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525400
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132633103
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132626961
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125056386

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 132630998) is 2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is YMXOHVANJAEEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl3N3O4S/c1-17(25(33)29-21-6-4-3-5-7-21)30(15-18-8-10-19(26)11-9-18)24(32)16-31(36(2,34)35)23-14-20(27)12-13-22(23)28/h8-14,17,21H,3-7,15-16H2,1-2H3,(H,29,33).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 574.96 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132630998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).