butyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate

C46H48N2O10S2 — CID 101063461

IUPACbutyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)c1cc2ccccc2c(-c2c(O)c(C(NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCCC)cc3ccccc23)c1O
InChIInChI=1S/C46H48N2O10S2/c1-5-7-25-57-45(51)41(47-59(53,54)33-21-17-29(3)18-22-33)37-27-31-13-9-11-15-35(31)39(43(37)49)40-36-16-12-10-14-32(36)28-38(44(40)50)42(46(52)58-26-8-6-2)48-60(55,56)34-23-19-30(4)20-24-34/h9-24,27-28,41-42,47-50H,5-8,25-26H2,1-4H3
InChIKeyVSWMJWMDNQMACI-UHFFFAOYSA-N
MW853.03 g/mol
LogP8.41
Rot. Bonds17

About butyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate

butyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 101063461) has the molecular formula C46H48N2O10S2 and a molecular weight of 853.03 g/mol. Its IUPAC name is butyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID101063461
Molecular FormulaC46H48N2O10S2
Molecular Weight853.03 g/mol
Exact Mass852.28
IUPAC Namebutyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)c1cc2ccccc2c(-c2c(O)c(C(NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCCC)cc3ccccc23)c1O
InChIInChI=1S/C46H48N2O10S2/c1-5-7-25-57-45(51)41(47-59(53,54)33-21-17-29(3)18-22-33)37-27-31-13-9-11-15-35(31)39(43(37)49)40-36-16-12-10-14-32(36)28-38(44(40)50)42(46(52)58-26-8-6-2)48-60(55,56)34-23-19-30(4)20-24-34/h9-24,27-28,41-42,47-50H,5-8,25-26H2,1-4H3
InChIKeyVSWMJWMDNQMACI-UHFFFAOYSA-N
XLogP8.41
TPSA185.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.03
LogP ≤ 58.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate 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

butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate
CID 101063462
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate
CID 3688454
tetradecyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3751580
tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98199461
ethyl 2-phenyl-2-[(4-phenylphenyl)sulfonylamino]acetate
CID 3703536
ethyl (3R)-3-[(4-methylphenyl)sulfonylamino]decanoate
CID 11372115
(2R)-N-butyl-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetamide
CID 102010985
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate
CID 11037144
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 132507052

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of butyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate (CID 101063461) is butyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for butyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for butyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate is CCCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)c1cc2ccccc2c(-c2c(O)c(C(NS(=O)(=O)c3ccc(C)cc3)C(=O)OCCCC)cc3ccccc23)c1O.
What is the InChIKey of butyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is VSWMJWMDNQMACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2O10S2/c1-5-7-25-57-45(51)41(47-59(53,54)33-21-17-29(3)18-22-33)37-27-31-13-9-11-15-35(31)39(43(37)49)40-36-16-12-10-14-32(36)28-38(44(40)50)42(46(52)58-26-8-6-2)48-60(55,56)34-23-19-30(4)20-24-34/h9-24,27-28,41-42,47-50H,5-8,25-26H2,1-4H3.
What are the key properties of butyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate?
butyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 853.03 g/mol, XLogP of 8.41, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 101063461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).