2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide

C24H32ClN3O4S — CID 132945655

IUPAC2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H32ClN3O4S/c1-5-18(3)26-24(30)22(6-2)27(16-19-11-8-7-9-12-19)23(29)17-28(33(4,31)32)21-14-10-13-20(25)15-21/h7-15,18,22H,5-6,16-17H2,1-4H3,(H,26,30)
InChIKeyAYFPCVMPPSJDKU-UHFFFAOYSA-N
MW494.06 g/mol
LogP3.83
Rot. Bonds11

About 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide

2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide (PubChem CID 132945655) has the molecular formula C24H32ClN3O4S and a molecular weight of 494.06 g/mol. Its IUPAC name is 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
PubChem CID132945655
Molecular FormulaC24H32ClN3O4S
Molecular Weight494.06 g/mol
Exact Mass493.18
IUPAC Name2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H32ClN3O4S/c1-5-18(3)26-24(30)22(6-2)27(16-19-11-8-7-9-12-19)23(29)17-28(33(4,31)32)21-14-10-13-20(25)15-21/h7-15,18,22H,5-6,16-17H2,1-4H3,(H,26,30)
InChIKeyAYFPCVMPPSJDKU-UHFFFAOYSA-N
XLogP3.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 125069425
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125091949
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133219573
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125100716
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100738012
(2R)-2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100646826
(2R)-2-[benzyl-[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100643867
(2R)-2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647213
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133219597
(2S)-2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125095467
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100701561
(2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100645412

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide?
The IUPAC name of 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide (CID 132945655) is 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide is CCC(C)NC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide?
The InChIKey is AYFPCVMPPSJDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O4S/c1-5-18(3)26-24(30)22(6-2)27(16-19-11-8-7-9-12-19)23(29)17-28(33(4,31)32)21-14-10-13-20(25)15-21/h7-15,18,22H,5-6,16-17H2,1-4H3,(H,26,30).
What are the key properties of 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide?
2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide has a molecular weight of 494.06 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide is sourced from PubChem (CID 132945655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).