4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C26H35Cl2N3O4S — CID 132740126

IUPAC4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1ccc(CN(C(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)C(C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C26H35Cl2N3O4S/c1-18(2)16-29-26(33)20(4)30(17-21-10-8-19(3)9-11-21)25(32)7-6-14-31(36(5,34)35)24-15-22(27)12-13-23(24)28/h8-13,15,18,20H,6-7,14,16-17H2,1-5H3,(H,29,33)
InChIKeyYXLHJKGIOGCNNO-UHFFFAOYSA-N
MW556.56 g/mol
LogP5.04
Rot. Bonds12

About 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132740126) has the molecular formula C26H35Cl2N3O4S and a molecular weight of 556.56 g/mol. Its IUPAC name is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID132740126
Molecular FormulaC26H35Cl2N3O4S
Molecular Weight556.56 g/mol
Exact Mass555.17
IUPAC Name4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1ccc(CN(C(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)C(C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C26H35Cl2N3O4S/c1-18(2)16-29-26(33)20(4)30(17-21-10-8-19(3)9-11-21)25(32)7-6-14-31(36(5,34)35)24-15-22(27)12-13-23(24)28/h8-13,15,18,20H,6-7,14,16-17H2,1-5H3,(H,29,33)
InChIKeyYXLHJKGIOGCNNO-UHFFFAOYSA-N
XLogP5.04
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 133205043
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 100546344
N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125090639
N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132731671
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132684537
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100667138
4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125078084
4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125082918
N-[(4-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100652210
N-cyclopentyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132632470
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100507532
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132740200

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 132740126) is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is Cc1ccc(CN(C(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)C(C)C(=O)NCC(C)C)cc1.
What is the InChIKey of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is YXLHJKGIOGCNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O4S/c1-18(2)16-29-26(33)20(4)30(17-21-10-8-19(3)9-11-21)25(32)7-6-14-31(36(5,34)35)24-15-22(27)12-13-23(24)28/h8-13,15,18,20H,6-7,14,16-17H2,1-5H3,(H,29,33).
What are the key properties of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 556.56 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132740126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).