N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide

C24H27Cl2N3O5S — CID 132736227

IUPACN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H27Cl2N3O5S/c1-3-5-12-27-23(31)20(4-2)28(14-16-10-11-18(25)19(26)13-16)22(30)15-29-24(32)17-8-6-7-9-21(17)35(29,33)34/h6-11,13,20H,3-5,12,14-15H2,1-2H3,(H,27,31)
InChIKeyDLVDKBLQBGAFGL-UHFFFAOYSA-N
MW540.47 g/mol
LogP3.86
Rot. Bonds10

About N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide (PubChem CID 132736227) has the molecular formula C24H27Cl2N3O5S and a molecular weight of 540.47 g/mol. Its IUPAC name is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
PubChem CID132736227
Molecular FormulaC24H27Cl2N3O5S
Molecular Weight540.47 g/mol
Exact Mass539.10
IUPAC NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H27Cl2N3O5S/c1-3-5-12-27-23(31)20(4-2)28(14-16-10-11-18(25)19(26)13-16)22(30)15-29-24(32)17-8-6-7-9-21(17)35(29,33)34/h6-11,13,20H,3-5,12,14-15H2,1-2H3,(H,27,31)
InChIKeyDLVDKBLQBGAFGL-UHFFFAOYSA-N
XLogP3.86
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-ethylbutanamide
CID 132681885
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide
CID 100506843
2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide
CID 132686298
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 100587402
2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylbutanamide
CID 132943376
(2S)-N-butyl-2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100595131
(2R)-2-[(3-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100667961
(2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100658104
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
CID 132727225
(2R)-2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-butylpropanamide
CID 100576076
2-[(4-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132986173
2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylbutanamide
CID 132621837

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide (CID 132736227) is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?
The InChIKey is DLVDKBLQBGAFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O5S/c1-3-5-12-27-23(31)20(4-2)28(14-16-10-11-18(25)19(26)13-16)22(30)15-29-24(32)17-8-6-7-9-21(17)35(29,33)34/h6-11,13,20H,3-5,12,14-15H2,1-2H3,(H,27,31).
What are the key properties of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide has a molecular weight of 540.47 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide is sourced from PubChem (CID 132736227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).