2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

C24H29BrClN3O4S — CID 133198908

IUPAC2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C24H29BrClN3O4S/c1-17(24(31)27-20-10-3-4-11-20)28(15-18-8-7-9-19(25)14-18)23(30)16-29(34(2,32)33)22-13-6-5-12-21(22)26/h5-9,12-14,17,20H,3-4,10-11,15-16H2,1-2H3,(H,27,31)
InChIKeyLLCNITVSGWVEFJ-UHFFFAOYSA-N
MW570.94 g/mol
LogP4.34
Rot. Bonds9

About 2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 133198908) has the molecular formula C24H29BrClN3O4S and a molecular weight of 570.94 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID133198908
Molecular FormulaC24H29BrClN3O4S
Molecular Weight570.94 g/mol
Exact Mass569.08
IUPAC Name2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C24H29BrClN3O4S/c1-17(24(31)27-20-10-3-4-11-20)28(15-18-8-7-9-19(25)14-18)23(30)16-29(34(2,32)33)22-13-6-5-12-21(22)26/h5-9,12-14,17,20H,3-4,10-11,15-16H2,1-2H3,(H,27,31)
InChIKeyLLCNITVSGWVEFJ-UHFFFAOYSA-N
XLogP4.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.94
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100562144
2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175126
2-[(3-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175128
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174970
2-[(4-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175364
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125096752
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100562579
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100550659
(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561392
2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628664
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125093646
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520495

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 133198908) is 2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is LLCNITVSGWVEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrClN3O4S/c1-17(24(31)27-20-10-3-4-11-20)28(15-18-8-7-9-19(25)14-18)23(30)16-29(34(2,32)33)22-13-6-5-12-21(22)26/h5-9,12-14,17,20H,3-4,10-11,15-16H2,1-2H3,(H,27,31).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 570.94 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133198908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).