tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate

C25H26N2O7S — CID 142641471

IUPACtert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate
SMILESCOc1ccc(S(=O)(=O)N(OCc2cccnc2)c2c(C=O)cccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H26N2O7S/c1-25(2,3)34-24(29)22-9-5-8-19(16-28)23(22)27(33-17-18-7-6-14-26-15-18)35(30,31)21-12-10-20(32-4)11-13-21/h5-16H,17H2,1-4H3
InChIKeyXEEBIKOBPSFYAN-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.19
Rot. Bonds9

About tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate

tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate (PubChem CID 142641471) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate
PubChem CID142641471
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Nametert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate
SMILESCOc1ccc(S(=O)(=O)N(OCc2cccnc2)c2c(C=O)cccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H26N2O7S/c1-25(2,3)34-24(29)22-9-5-8-19(16-28)23(22)27(33-17-18-7-6-14-26-15-18)35(30,31)21-12-10-20(32-4)11-13-21/h5-16H,17H2,1-4H3
InChIKeyXEEBIKOBPSFYAN-UHFFFAOYSA-N
XLogP4.19
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid
CID 21310948
tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate
CID 70956889
methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
CID 70055629
tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943745
4-methoxy-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360449
2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-pyridin-3-ylethenyl]anilino]acetic acid
CID 139895004
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-4,4-dimethylpentanamide
CID 10526209
3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 18549774
2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid
CID 21310885
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-phenylpropanamide
CID 170380842
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
CID 89137426
ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
CID 22322122

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate?
The IUPAC name of tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate (CID 142641471) is tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate.
What is the SMILES notation for tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate?
The canonical SMILES for tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate is COc1ccc(S(=O)(=O)N(OCc2cccnc2)c2c(C=O)cccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate?
The InChIKey is XEEBIKOBPSFYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-25(2,3)34-24(29)22-9-5-8-19(16-28)23(22)27(33-17-18-7-6-14-26-15-18)35(30,31)21-12-10-20(32-4)11-13-21/h5-16H,17H2,1-4H3.
What are the key properties of tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate?
tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate has a molecular weight of 498.56 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate is sourced from PubChem (CID 142641471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).