2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide

C25H30BrCl2N3O4S — CID 132639042

IUPAC2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C25H30BrCl2N3O4S/c1-3-22(25(33)29-17-9-4-5-10-17)30(15-18-20(27)12-8-13-21(18)28)24(32)16-31(36(2,34)35)23-14-7-6-11-19(23)26/h6-8,11-14,17,22H,3-5,9-10,15-16H2,1-2H3,(H,29,33)
InChIKeyCHFUJFJUGPTLBW-UHFFFAOYSA-N
MW619.41 g/mol
LogP5.39
Rot. Bonds10

About 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide

2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132639042) has the molecular formula C25H30BrCl2N3O4S and a molecular weight of 619.41 g/mol. Its IUPAC name is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132639042
Molecular FormulaC25H30BrCl2N3O4S
Molecular Weight619.41 g/mol
Exact Mass617.05
IUPAC Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C25H30BrCl2N3O4S/c1-3-22(25(33)29-17-9-4-5-10-17)30(15-18-20(27)12-8-13-21(18)28)24(32)16-31(36(2,34)35)23-14-7-6-11-19(23)26/h6-8,11-14,17,22H,3-5,9-10,15-16H2,1-2H3,(H,29,33)
InChIKeyCHFUJFJUGPTLBW-UHFFFAOYSA-N
XLogP5.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.41
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide with MolForge

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Related Compounds

(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125053313
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584436
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132635394
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584689
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584799
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132630415
(2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100585789
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132636880
2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628664
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132633470
2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132624270
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584453

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132639042) is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1Br)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is CHFUJFJUGPTLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrCl2N3O4S/c1-3-22(25(33)29-17-9-4-5-10-17)30(15-18-20(27)12-8-13-21(18)28)24(32)16-31(36(2,34)35)23-14-7-6-11-19(23)26/h6-8,11-14,17,22H,3-5,9-10,15-16H2,1-2H3,(H,29,33).
What are the key properties of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 619.41 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132639042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).