butyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate

C30H37NO5S — CID 70055236

IUPACbutyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate
SMILESCCCCOC(=O)c1cc(C)cc(C)c1NS(=O)(=O)c1ccc(OCCCC)cc1Cc1ccccc1
InChIInChI=1S/C30H37NO5S/c1-5-7-16-35-26-14-15-28(25(21-26)20-24-12-10-9-11-13-24)37(33,34)31-29-23(4)18-22(3)19-27(29)30(32)36-17-8-6-2/h9-15,18-19,21,31H,5-8,16-17,20H2,1-4H3
InChIKeyRUAANVDLOZBCOS-UHFFFAOYSA-N
MW523.70 g/mol
LogP6.83
Rot. Bonds13

About butyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate

butyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate (PubChem CID 70055236) has the molecular formula C30H37NO5S and a molecular weight of 523.70 g/mol. Its IUPAC name is butyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate.

Molecular Properties

Compound Namebutyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate
PubChem CID70055236
Molecular FormulaC30H37NO5S
Molecular Weight523.70 g/mol
Exact Mass523.24
IUPAC Namebutyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate
SMILESCCCCOC(=O)c1cc(C)cc(C)c1NS(=O)(=O)c1ccc(OCCCC)cc1Cc1ccccc1
InChIInChI=1S/C30H37NO5S/c1-5-7-16-35-26-14-15-28(25(21-26)20-24-12-10-9-11-13-24)37(33,34)31-29-23(4)18-22(3)19-27(29)30(32)36-17-8-6-2/h9-15,18-19,21,31H,5-8,16-17,20H2,1-4H3
InChIKeyRUAANVDLOZBCOS-UHFFFAOYSA-N
XLogP6.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid
CID 70055930
sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate
CID 18458495
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate;ethylsulfanium
CID 18458485
dibutyl benzene-1,2-dicarboxylate
CID 69108201
methyl 5-ethyl-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 54295788
N-[(4-butoxyphenyl)methyl]-2,4,6-trimethylaniline
CID 39418727
methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566236
2-benzyl-5-octoxyphenol
CID 143162484
dioctyl benzene-1,2-dicarboxylate;sulfuric acid
CID 162321790
tridecyl 2-methylbenzoate
CID 530568
methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate?
The IUPAC name of butyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate (CID 70055236) is butyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate.
What is the SMILES notation for butyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate?
The canonical SMILES for butyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate is CCCCOC(=O)c1cc(C)cc(C)c1NS(=O)(=O)c1ccc(OCCCC)cc1Cc1ccccc1.
What is the InChIKey of butyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate?
The InChIKey is RUAANVDLOZBCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO5S/c1-5-7-16-35-26-14-15-28(25(21-26)20-24-12-10-9-11-13-24)37(33,34)31-29-23(4)18-22(3)19-27(29)30(32)36-17-8-6-2/h9-15,18-19,21,31H,5-8,16-17,20H2,1-4H3.
What are the key properties of butyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate?
butyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate has a molecular weight of 523.70 g/mol, XLogP of 6.83, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate is sourced from PubChem (CID 70055236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).