N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)-3-(methanesulfonamido)benzamide;ethyl N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)carbamate

C33H41N3O9S — CID 91195022

IUPACN-(3-tert-butyl-5-formyl-2-hydroxyphenyl)-3-(methanesulfonamido)benzamide;ethyl N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)carbamate
SMILESCC(C)(C)c1cc(C=O)cc(NC(=O)c2cccc(NS(C)(=O)=O)c2)c1O.CCOC(=O)Nc1cc(C=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H22N2O5S.C14H19NO4/c1-19(2,3)15-8-12(11-22)9-16(17(15)23)20-18(24)13-6-5-7-14(10-13)21-27(4,25)26;1-5-19-13(18)15-11-7-9(8-16)6-10(12(11)17)14(2,3)4/h5-11,21,23H,1-4H3,(H,20,24);6-8,17H,5H2,1-4H3,(H,15,18)
InChIKeySIBXDWNPOJFHGJ-UHFFFAOYSA-N
MW655.77 g/mol
LogP6.20
Rot. Bonds8

About N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)-3-(methanesulfonamido)benzamide;ethyl N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)carbamate

N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)-3-(methanesulfonamido)benzamide;ethyl N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)carbamate (PubChem CID 91195022) has the molecular formula C33H41N3O9S and a molecular weight of 655.77 g/mol. Its IUPAC name is N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)-3-(methanesulfonamido)benzamide;ethyl N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)carbamate.

Molecular Properties

Compound NameN-(3-tert-butyl-5-formyl-2-hydroxyphenyl)-3-(methanesulfonamido)benzamide;ethyl N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)carbamate
PubChem CID91195022
Molecular FormulaC33H41N3O9S
Molecular Weight655.77 g/mol
Exact Mass655.26
IUPAC NameN-(3-tert-butyl-5-formyl-2-hydroxyphenyl)-3-(methanesulfonamido)benzamide;ethyl N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)carbamate
SMILESCC(C)(C)c1cc(C=O)cc(NC(=O)c2cccc(NS(C)(=O)=O)c2)c1O.CCOC(=O)Nc1cc(C=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H22N2O5S.C14H19NO4/c1-19(2,3)15-8-12(11-22)9-16(17(15)23)20-18(24)13-6-5-7-14(10-13)21-27(4,25)26;1-5-19-13(18)15-11-7-9(8-16)6-10(12(11)17)14(2,3)4/h5-11,21,23H,1-4H3,(H,20,24);6-8,17H,5H2,1-4H3,(H,15,18)
InChIKeySIBXDWNPOJFHGJ-UHFFFAOYSA-N
XLogP6.20
TPSA188.20 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.77
LogP ≤ 56.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(methanesulfonamido)-N-[2-(2,2,2-trifluoroethylamino)phenyl]benzamide
CID 47829726
N-ethyl-3-[[3-(methanesulfonamido)benzoyl]amino]benzamide
CID 18151214
ethyl N-[3-[(2,3-dimethyl-5-sulfamoylphenyl)carbamoyl]phenyl]carbamate
CID 9257612
3-(methanesulfonamido)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 33370284
ethyl N-[3-[(2-methoxyphenyl)carbamoyl]phenyl]carbamate
CID 17415342
[1-[4-[[3-(methanesulfonamido)benzoyl]amino]phenyl]-2-methylpropan-2-yl] carbamate
CID 174376730
N-(3-iodo-4-methylphenyl)-3-(methanesulfonamido)benzamide
CID 31489648
ethyl N-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]carbamate
CID 17427553
N-(3,5-dimethoxyphenyl)-3-(methanesulfonamido)benzamide
CID 18106096
acetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate
CID 91489745
N-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-(methanesulfonamido)-5-(3-methylphenyl)benzamide
CID 18716979
ethyl N-[3-[(4-chlorophenyl)carbamoyl]phenyl]carbamate
CID 26688111

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)-3-(methanesulfonamido)benzamide;ethyl N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)carbamate?
The IUPAC name of N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)-3-(methanesulfonamido)benzamide;ethyl N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)carbamate (CID 91195022) is N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)-3-(methanesulfonamido)benzamide;ethyl N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)carbamate.
What is the SMILES notation for N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)-3-(methanesulfonamido)benzamide;ethyl N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)carbamate?
The canonical SMILES for N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)-3-(methanesulfonamido)benzamide;ethyl N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)carbamate is CC(C)(C)c1cc(C=O)cc(NC(=O)c2cccc(NS(C)(=O)=O)c2)c1O.CCOC(=O)Nc1cc(C=O)cc(C(C)(C)C)c1O.
What is the InChIKey of N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)-3-(methanesulfonamido)benzamide;ethyl N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)carbamate?
The InChIKey is SIBXDWNPOJFHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S.C14H19NO4/c1-19(2,3)15-8-12(11-22)9-16(17(15)23)20-18(24)13-6-5-7-14(10-13)21-27(4,25)26;1-5-19-13(18)15-11-7-9(8-16)6-10(12(11)17)14(2,3)4/h5-11,21,23H,1-4H3,(H,20,24);6-8,17H,5H2,1-4H3,(H,15,18).
What are the key properties of N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)-3-(methanesulfonamido)benzamide;ethyl N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)carbamate?
N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)-3-(methanesulfonamido)benzamide;ethyl N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)carbamate has a molecular weight of 655.77 g/mol, XLogP of 6.20, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)-3-(methanesulfonamido)benzamide;ethyl N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)carbamate is sourced from PubChem (CID 91195022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).