(2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

C25H34ClN3O4S — CID 100545919

IUPAC(2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O4S/c1-6-14-27-25(31)22(7-2)28(16-20-11-9-8-10-18(20)3)24(30)17-29(34(5,32)33)23-13-12-21(26)15-19(23)4/h8-13,15,22H,6-7,14,16-17H2,1-5H3,(H,27,31)/t22-/m1/s1
InChIKeyGTNZVXXXPWFGPU-JOCHJYFZSA-N
MW508.08 g/mol
LogP4.06
Rot. Bonds11

About (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100545919) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100545919
Molecular FormulaC25H34ClN3O4S
Molecular Weight508.08 g/mol
Exact Mass507.20
IUPAC Name(2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O4S/c1-6-14-27-25(31)22(7-2)28(16-20-11-9-8-10-18(20)3)24(30)17-29(34(5,32)33)23-13-12-21(26)15-19(23)4/h8-13,15,22H,6-7,14,16-17H2,1-5H3,(H,27,31)/t22-/m1/s1
InChIKeyGTNZVXXXPWFGPU-JOCHJYFZSA-N
XLogP4.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.08
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573391
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545578
2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132684383
(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100579667
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100547349
(2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100572904
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564911
(2S)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573410
(2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100736714
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255660
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100586410
(2R)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100737808

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100545919) is (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is GTNZVXXXPWFGPU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-6-14-27-25(31)22(7-2)28(16-20-11-9-8-10-18(20)3)24(30)17-29(34(5,32)33)23-13-12-21(26)15-19(23)4/h8-13,15,22H,6-7,14,16-17H2,1-5H3,(H,27,31)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 508.08 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100545919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).