N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

C25H34ClN3O4S — CID 132727733

IUPACN-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O4S/c1-7-18(3)27-25(31)20(5)28(15-21-11-8-10-17(2)14-21)24(30)16-29(34(6,32)33)23-13-9-12-22(26)19(23)4/h8-14,18,20H,7,15-16H2,1-6H3,(H,27,31)
InChIKeyLVQVBDWJBZTMSG-UHFFFAOYSA-N
MW508.08 g/mol
LogP4.05
Rot. Bonds10

About N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 132727733) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
PubChem CID132727733
Molecular FormulaC25H34ClN3O4S
Molecular Weight508.08 g/mol
Exact Mass507.20
IUPAC NameN-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O4S/c1-7-18(3)27-25(31)20(5)28(15-21-11-8-10-17(2)14-21)24(30)16-29(34(6,32)33)23-13-9-12-22(26)19(23)4/h8-14,18,20H,7,15-16H2,1-6H3,(H,27,31)
InChIKeyLVQVBDWJBZTMSG-UHFFFAOYSA-N
XLogP4.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
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

(2S)-2-[benzyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125067824
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 125102623
2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132944663
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100535179
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 125098404
(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125101491
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125077832
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125081157
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125081156
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125090954
N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 132728277
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132682065

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 132727733) is N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The InChIKey is LVQVBDWJBZTMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-7-18(3)27-25(31)20(5)28(15-21-11-8-10-17(2)14-21)24(30)16-29(34(6,32)33)23-13-9-12-22(26)19(23)4/h8-14,18,20H,7,15-16H2,1-6H3,(H,27,31).
What are the key properties of N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 508.08 g/mol, XLogP of 4.05, 10 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-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132727733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).