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

C25H34ClN3O4S — CID 132727885

IUPACN-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C25H34ClN3O4S/c1-17-9-8-10-20(13-17)15-28(19(3)24(31)27-25(4,5)6)23(30)16-29(34(7,32)33)22-14-21(26)12-11-18(22)2/h8-14,19H,15-16H2,1-7H3,(H,27,31)
InChIKeyHJNRBWOWWRIMIC-UHFFFAOYSA-N
MW508.08 g/mol
LogP4.05
Rot. Bonds8

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

N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 132727885) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
PubChem CID132727885
Molecular FormulaC25H34ClN3O4S
Molecular Weight508.08 g/mol
Exact Mass507.20
IUPAC NameN-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C25H34ClN3O4S/c1-17-9-8-10-20(13-17)15-28(19(3)24(31)27-25(4,5)6)23(30)16-29(34(7,32)33)22-14-21(26)12-11-18(22)2/h8-14,19H,15-16H2,1-7H3,(H,27,31)
InChIKeyHJNRBWOWWRIMIC-UHFFFAOYSA-N
XLogP4.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.08
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132985689
(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125091603
N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132731728
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132727681
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125077832
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125100009
N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132986604
N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 132728293
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132727901
(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125112022
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132617567
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
CID 133153888

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 132727885) is N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is Cc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The InChIKey is HJNRBWOWWRIMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-17-9-8-10-20(13-17)15-28(19(3)24(31)27-25(4,5)6)23(30)16-29(34(7,32)33)22-14-21(26)12-11-18(22)2/h8-14,19H,15-16H2,1-7H3,(H,27,31).
What are the key properties of N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 508.08 g/mol, XLogP of 4.05, 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-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132727885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).