2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C25H29BrCl3N3O4S — CID 133175126

IUPAC2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C25H29BrCl3N3O4S/c1-16(25(34)30-19-9-4-3-5-10-19)31(14-17-7-6-8-18(26)11-17)24(33)15-32(37(2,35)36)23-13-21(28)20(27)12-22(23)29/h6-8,11-13,16,19H,3-5,9-10,14-15H2,1-2H3,(H,30,34)
InChIKeyOXDLCZPQLWNYGA-UHFFFAOYSA-N
MW653.85 g/mol
LogP6.04
Rot. Bonds9

About 2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 133175126) has the molecular formula C25H29BrCl3N3O4S and a molecular weight of 653.85 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID133175126
Molecular FormulaC25H29BrCl3N3O4S
Molecular Weight653.85 g/mol
Exact Mass651.01
IUPAC Name2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C25H29BrCl3N3O4S/c1-16(25(34)30-19-9-4-3-5-10-19)31(14-17-7-6-8-18(26)11-17)24(33)15-32(37(2,35)36)23-13-21(28)20(27)12-22(23)29/h6-8,11-13,16,19H,3-5,9-10,14-15H2,1-2H3,(H,30,34)
InChIKeyOXDLCZPQLWNYGA-UHFFFAOYSA-N
XLogP6.04
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198908
2-[(3-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175128
(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
(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561814
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125093646
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125085323
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174970
(2R)-2-[(3-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125103529
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175070

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 133175126) is 2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is OXDLCZPQLWNYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrCl3N3O4S/c1-16(25(34)30-19-9-4-3-5-10-19)31(14-17-7-6-8-18(26)11-17)24(33)15-32(37(2,35)36)23-13-21(28)20(27)12-22(23)29/h6-8,11-13,16,19H,3-5,9-10,14-15H2,1-2H3,(H,30,34).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 653.85 g/mol, XLogP of 6.04, 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-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133175126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).