methyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate

C29H34N2O8S — CID 66896892

IUPACmethyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(NC(=O)OC(C)(C)C)c3)cc2C(=O)OC)cc1
InChIInChI=1S/C29H34N2O8S/c1-6-7-17-37-21-11-14-24(15-12-21)40(34,35)31-26-16-13-23(19-25(26)27(32)36-5)38-22-10-8-9-20(18-22)30-28(33)39-29(2,3)4/h8-16,18-19,31H,6-7,17H2,1-5H3,(H,30,33)
InChIKeyDEKNMQIPLIIUFB-UHFFFAOYSA-N
MW570.66 g/mol
LogP6.59
Rot. Bonds11

About methyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate

methyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate (PubChem CID 66896892) has the molecular formula C29H34N2O8S and a molecular weight of 570.66 g/mol. Its IUPAC name is methyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate
PubChem CID66896892
Molecular FormulaC29H34N2O8S
Molecular Weight570.66 g/mol
Exact Mass570.20
IUPAC Namemethyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(NC(=O)OC(C)(C)C)c3)cc2C(=O)OC)cc1
InChIInChI=1S/C29H34N2O8S/c1-6-7-17-37-21-11-14-24(15-12-21)40(34,35)31-26-16-13-23(19-25(26)27(32)36-5)38-22-10-8-9-20(18-22)30-28(33)39-29(2,3)4/h8-16,18-19,31H,6-7,17H2,1-5H3,(H,30,33)
InChIKeyDEKNMQIPLIIUFB-UHFFFAOYSA-N
XLogP6.59
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate with MolForge

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Related Compounds

2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid
CID 44515682
methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate
CID 15002142
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566236
tert-butyl N-(3-butylsulfonylphenyl)carbamate
CID 70699825
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidine-2-carboxylate
CID 69411937
2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid
CID 59566191
methyl 5-[3-(ethylamino)-4-nitrosophenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 89011777
methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-nitro-3-(propylamino)phenoxy]benzoate
CID 59566186
methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate
CID 59566214
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
methyl 5-[3-(ethylamino)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoate
CID 143551248

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate?
The IUPAC name of methyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate (CID 66896892) is methyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate.
What is the SMILES notation for methyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate?
The canonical SMILES for methyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate is CCCCOc1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(NC(=O)OC(C)(C)C)c3)cc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate?
The InChIKey is DEKNMQIPLIIUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O8S/c1-6-7-17-37-21-11-14-24(15-12-21)40(34,35)31-26-16-13-23(19-25(26)27(32)36-5)38-22-10-8-9-20(18-22)30-28(33)39-29(2,3)4/h8-16,18-19,31H,6-7,17H2,1-5H3,(H,30,33).
What are the key properties of methyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate?
methyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate has a molecular weight of 570.66 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]benzoate is sourced from PubChem (CID 66896892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).