2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide

C28H31BrFN3O4S — CID 132636401

IUPAC2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H31BrFN3O4S/c1-4-16-31-28(35)21(3)32(18-22-8-5-6-11-26(22)30)27(34)19-33(24-10-7-9-23(29)17-24)38(36,37)25-14-12-20(2)13-15-25/h5-15,17,21H,4,16,18-19H2,1-3H3,(H,31,35)
InChIKeyCWZFTQBGKCBYRQ-UHFFFAOYSA-N
MW604.54 g/mol
LogP5.04
Rot. Bonds11

About 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide

2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132636401) has the molecular formula C28H31BrFN3O4S and a molecular weight of 604.54 g/mol. Its IUPAC name is 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132636401
Molecular FormulaC28H31BrFN3O4S
Molecular Weight604.54 g/mol
Exact Mass603.12
IUPAC Name2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H31BrFN3O4S/c1-4-16-31-28(35)21(3)32(18-22-8-5-6-11-26(22)30)27(34)19-33(24-10-7-9-23(29)17-24)38(36,37)25-14-12-20(2)13-15-25/h5-15,17,21H,4,16,18-19H2,1-3H3,(H,31,35)
InChIKeyCWZFTQBGKCBYRQ-UHFFFAOYSA-N
XLogP5.04
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132631275
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125085999
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198559
2-[(3-bromophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132635722
(2S)-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100720346
(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100559569
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151830
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132635729
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132641430
N-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151560
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132752952
(2S)-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100624071

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide (CID 132636401) is 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is CWZFTQBGKCBYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrFN3O4S/c1-4-16-31-28(35)21(3)32(18-22-8-5-6-11-26(22)30)27(34)19-33(24-10-7-9-23(29)17-24)38(36,37)25-14-12-20(2)13-15-25/h5-15,17,21H,4,16,18-19H2,1-3H3,(H,31,35).
What are the key properties of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 604.54 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132636401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).