N-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide

C23H36N4O6S — CID 167081034

IUPACN-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide
SMILESCOc1cc2nc(c1)C1CCC(CC1)OCC1C(NS(C)(=O)=O)CC(C)N1C(=O)OCCCN2
InChIInChI=1S/C23H36N4O6S/c1-15-11-20(26-34(3,29)30)21-14-33-17-7-5-16(6-8-17)19-12-18(31-2)13-22(25-19)24-9-4-10-32-23(28)27(15)21/h12-13,15-17,20-21,26H,4-11,14H2,1-3H3,(H,24,25)
InChIKeyHAPIUHJQBAQKKA-UHFFFAOYSA-N
MW496.63 g/mol
LogP2.47
Rot. Bonds3

About N-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide

N-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide (PubChem CID 167081034) has the molecular formula C23H36N4O6S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide
PubChem CID167081034
Molecular FormulaC23H36N4O6S
Molecular Weight496.63 g/mol
Exact Mass496.24
IUPAC NameN-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide
SMILESCOc1cc2nc(c1)C1CCC(CC1)OCC1C(NS(C)(=O)=O)CC(C)N1C(=O)OCCCN2
InChIInChI=1S/C23H36N4O6S/c1-15-11-20(26-34(3,29)30)21-14-33-17-7-5-16(6-8-17)19-12-18(31-2)13-22(25-19)24-9-4-10-32-23(28)27(15)21/h12-13,15-17,20-21,26H,4-11,14H2,1-3H3,(H,24,25)
InChIKeyHAPIUHJQBAQKKA-UHFFFAOYSA-N
XLogP2.47
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide with MolForge

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Related Compounds

N-[(14R,16S,17R)-5-methoxy-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide
CID 165112086
N-(4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)ethanesulfonamide
CID 167080997
N-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide
CID 170655751
N-[(13R,15S,16R)-13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide
CID 165112082
N-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide
CID 167080926
(14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one
CID 170655661
N-[13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfinamide
CID 163370373
N-[13-[(dimethylamino)methyl]-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide
CID 163370319
N-[(2S,8R,9S)-14-oxo-6,18-dioxa-13-azatetracyclo[17.3.1.12,5.08,13]tetracosa-1(23),19,21-trien-9-yl]methanesulfonamide
CID 170655711
N-[(5S)-13-cyclopropyl-9,12-dioxo-2,11-dioxa-8,13-diazatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide
CID 171598168
N-[(17S)-13-oxo-11,20-dioxa-6,7,14-triazapentacyclo[19.2.2.02,10.04,8.014,18]pentacosa-2(10),3,5,8-tetraen-17-yl]methanesulfonamide
CID 166146039
N-[(18S)-13-oxo-11,21-dioxa-7,9,14-triaza-4-azoniapentacyclo[20.2.2.02,10.04,8.014,19]hexacosa-2,4,7,9-tetraen-18-yl]methanesulfonamide
CID 171608098

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide?
The IUPAC name of N-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide (CID 167081034) is N-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide.
What is the SMILES notation for N-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide?
The canonical SMILES for N-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide is COc1cc2nc(c1)C1CCC(CC1)OCC1C(NS(C)(=O)=O)CC(C)N1C(=O)OCCCN2.
What is the InChIKey of N-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide?
The InChIKey is HAPIUHJQBAQKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O6S/c1-15-11-20(26-34(3,29)30)21-14-33-17-7-5-16(6-8-17)19-12-18(31-2)13-22(25-19)24-9-4-10-32-23(28)27(15)21/h12-13,15-17,20-21,26H,4-11,14H2,1-3H3,(H,24,25).
What are the key properties of N-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide?
N-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide has a molecular weight of 496.63 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide is sourced from PubChem (CID 167081034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).