N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

C24H31Cl2N3O4S — CID 132733274

IUPACN-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCc1ccc(CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H31Cl2N3O4S/c1-16-7-9-18(10-8-16)14-28(17(2)23(31)27-24(3,4)5)22(30)15-29(34(6,32)33)21-12-19(25)11-20(26)13-21/h7-13,17H,14-15H2,1-6H3,(H,27,31)
InChIKeyVSSIMGBFWBLWOD-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.40
Rot. Bonds8

About N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (PubChem CID 132733274) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
PubChem CID132733274
Molecular FormulaC24H31Cl2N3O4S
Molecular Weight528.50 g/mol
Exact Mass527.14
IUPAC NameN-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCc1ccc(CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H31Cl2N3O4S/c1-16-7-9-18(10-8-16)14-28(17(2)23(31)27-24(3,4)5)22(30)15-29(34(6,32)33)21-12-19(25)11-20(26)13-21/h7-13,17H,14-15H2,1-6H3,(H,27,31)
InChIKeyVSSIMGBFWBLWOD-UHFFFAOYSA-N
XLogP4.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754835
N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132729778
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125058933
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132727901
N-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132945049
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 132732946
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145881
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132731645
(2R)-2-[(4-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125110700
(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125086842
N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132986601
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132736791

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (CID 132733274) is N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is Cc1ccc(CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The InChIKey is VSSIMGBFWBLWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4S/c1-16-7-9-18(10-8-16)14-28(17(2)23(31)27-24(3,4)5)22(30)15-29(34(6,32)33)21-12-19(25)11-20(26)13-21/h7-13,17H,14-15H2,1-6H3,(H,27,31).
What are the key properties of N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide has a molecular weight of 528.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132733274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).