N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C31H37Cl2N3O4S — CID 132753571

IUPACN-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37Cl2N3O4S/c1-7-23(5)34-31(38)24(6)35(18-25-12-13-26(32)17-28(25)33)30(37)19-36(29-16-21(3)8-11-22(29)4)41(39,40)27-14-9-20(2)10-15-27/h8-17,23-24H,7,18-19H2,1-6H3,(H,34,38)
InChIKeyLHYXVMYLMJOSGG-UHFFFAOYSA-N
MW618.63 g/mol
LogP6.45
Rot. Bonds11

About N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132753571) 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-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132753571
Molecular FormulaC31H37Cl2N3O4S
Molecular Weight618.63 g/mol
Exact Mass617.19
IUPAC NameN-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37Cl2N3O4S/c1-7-23(5)34-31(38)24(6)35(18-25-12-13-26(32)17-28(25)33)30(37)19-36(29-16-21(3)8-11-22(29)4)41(39,40)27-14-9-20(2)10-15-27/h8-17,23-24H,7,18-19H2,1-6H3,(H,34,38)
InChIKeyLHYXVMYLMJOSGG-UHFFFAOYSA-N
XLogP6.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.63
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100552054
(2S)-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100693168
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125074972
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125098455
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132753573
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125067683
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100560585
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125082741
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125088050
N-butan-2-yl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132758146
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132753572
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125081909

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132753571) is N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is LHYXVMYLMJOSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4S/c1-7-23(5)34-31(38)24(6)35(18-25-12-13-26(32)17-28(25)33)30(37)19-36(29-16-21(3)8-11-22(29)4)41(39,40)27-14-9-20(2)10-15-27/h8-17,23-24H,7,18-19H2,1-6H3,(H,34,38).
What are the key properties of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 618.63 g/mol, XLogP of 6.45, 11 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-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132753571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).