N-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide

C32H39N3O7S — CID 90837679

IUPACN-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide
SMILESCOc1c(NS(C)(=O)=O)cc(C(C)(C)C)cc1-n1c(O)cc(-c2ccc(OCCN3CCOCC3)c3ccccc23)c1O
InChIInChI=1S/C32H39N3O7S/c1-32(2,3)21-18-26(33-43(5,38)39)30(40-4)27(19-21)35-29(36)20-25(31(35)37)23-10-11-28(24-9-7-6-8-22(23)24)42-17-14-34-12-15-41-16-13-34/h6-11,18-20,33,36-37H,12-17H2,1-5H3
InChIKeyJVULWFBYTDGEDT-UHFFFAOYSA-N
MW609.75 g/mol
LogP5.10
Rot. Bonds9

About N-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide

N-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 90837679) has the molecular formula C32H39N3O7S and a molecular weight of 609.75 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide
PubChem CID90837679
Molecular FormulaC32H39N3O7S
Molecular Weight609.75 g/mol
Exact Mass609.25
IUPAC NameN-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide
SMILESCOc1c(NS(C)(=O)=O)cc(C(C)(C)C)cc1-n1c(O)cc(-c2ccc(OCCN3CCOCC3)c3ccccc23)c1O
InChIInChI=1S/C32H39N3O7S/c1-32(2,3)21-18-26(33-43(5,38)39)30(40-4)27(19-21)35-29(36)20-25(31(35)37)23-10-11-28(24-9-7-6-8-22(23)24)42-17-14-34-12-15-41-16-13-34/h6-11,18-20,33,36-37H,12-17H2,1-5H3
InChIKeyJVULWFBYTDGEDT-UHFFFAOYSA-N
XLogP5.10
TPSA122.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide with MolForge

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Related Compounds

N-[5-tert-butyl-2-methoxy-3-[3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2,5-dioxopyrrol-1-yl]phenyl]ethanesulfonamide
CID 25062534
(Z)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]but-2-enamide
CID 67819408
ethyl N-[[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate
CID 90794440
CID 143015544
CID 143015544
N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 67091351
2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid
CID 127033751
N-(5-tert-butyl-2-methoxy-3-methylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-nitrosoacetamide
CID 90812283
N-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethylsulfonylamino)-5-tert-butyl-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide chloride
CID 127034025
5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide
CID 57419061
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]naphthalen-1-yl]-2-oxoacetamide
CID 24967172
2-(5-tert-butyl-2-methoxy-3-nitrophenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 57418855
tert-butyl 4-[2-[4-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyanilino]oxan-2-yl]naphthalen-1-yl]oxyethyl]piperazine-1-carboxylate
CID 68641361

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 90837679) is N-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide is COc1c(NS(C)(=O)=O)cc(C(C)(C)C)cc1-n1c(O)cc(-c2ccc(OCCN3CCOCC3)c3ccccc23)c1O.
What is the InChIKey of N-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide?
The InChIKey is JVULWFBYTDGEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O7S/c1-32(2,3)21-18-26(33-43(5,38)39)30(40-4)27(19-21)35-29(36)20-25(31(35)37)23-10-11-28(24-9-7-6-8-22(23)24)42-17-14-34-12-15-41-16-13-34/h6-11,18-20,33,36-37H,12-17H2,1-5H3.
What are the key properties of N-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide?
N-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 609.75 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 90837679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).