N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C31H37Cl2N3O4S — CID 132753573

IUPACN-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(C)C(=O)NC(C)CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37Cl2N3O4S/c1-6-22(4)34-31(38)23(5)35(19-25-14-15-26(32)18-28(25)33)30(37)20-36(29-11-9-8-10-24(29)7-2)41(39,40)27-16-12-21(3)13-17-27/h8-18,22-23H,6-7,19-20H2,1-5H3,(H,34,38)
InChIKeyZURMZWZTEUKIFG-UHFFFAOYSA-N
MW618.63 g/mol
LogP6.39
Rot. Bonds12

About N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132753573) has the molecular formula C31H37Cl2N3O4S and a molecular weight of 618.63 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132753573
Molecular FormulaC31H37Cl2N3O4S
Molecular Weight618.63 g/mol
Exact Mass617.19
IUPAC NameN-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(C)C(=O)NC(C)CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37Cl2N3O4S/c1-6-22(4)34-31(38)23(5)35(19-25-14-15-26(32)18-28(25)33)30(37)20-36(29-11-9-8-10-24(29)7-2)41(39,40)27-16-12-21(3)13-17-27/h8-18,22-23H,6-7,19-20H2,1-5H3,(H,34,38)
InChIKeyZURMZWZTEUKIFG-UHFFFAOYSA-N
XLogP6.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.63
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132695678
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125081859
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132753571
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125069470
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125067683
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132753723
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754698
N-butan-2-yl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132758146
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125082741
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132748332
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100576801
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125088050

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132753573) is N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(C)C(=O)NC(C)CC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is ZURMZWZTEUKIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4S/c1-6-22(4)34-31(38)23(5)35(19-25-14-15-26(32)18-28(25)33)30(37)20-36(29-11-9-8-10-24(29)7-2)41(39,40)27-16-12-21(3)13-17-27/h8-18,22-23H,6-7,19-20H2,1-5H3,(H,34,38).
What are the key properties of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 618.63 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132753573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).