N-[(14R,16S)-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

C23H35N3O7S — CID 170655740

IUPACN-[(14R,16S)-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
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)C2COC3CCC(CC3)c3cc(CO)cc(n3)OCCCOC(=O)N21
InChIInChI=1S/C23H35N3O7S/c1-15-10-20(25-34(2,29)30)21-14-33-18-6-4-17(5-7-18)19-11-16(13-27)12-22(24-19)31-8-3-9-32-23(28)26(15)21/h11-12,15,17-18,20-21,25,27H,3-10,13-14H2,1-2H3/t15-,17?,18?,20+,21?/m1/s1
InChIKeyGHIAZNRTQREPLZ-MESJWQKXSA-N
MW497.61 g/mol
LogP1.92
Rot. Bonds3

About N-[(14R,16S)-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

N-[(14R,16S)-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 (PubChem CID 170655740) has the molecular formula C23H35N3O7S and a molecular weight of 497.61 g/mol. Its IUPAC name is N-[(14R,16S)-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.

Molecular Properties

Compound NameN-[(14R,16S)-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
PubChem CID170655740
Molecular FormulaC23H35N3O7S
Molecular Weight497.61 g/mol
Exact Mass497.22
IUPAC NameN-[(14R,16S)-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
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)C2COC3CCC(CC3)c3cc(CO)cc(n3)OCCCOC(=O)N21
InChIInChI=1S/C23H35N3O7S/c1-15-10-20(25-34(2,29)30)21-14-33-18-6-4-17(5-7-18)19-11-16(13-27)12-22(24-19)31-8-3-9-32-23(28)26(15)21/h11-12,15,17-18,20-21,25,27H,3-10,13-14H2,1-2H3/t15-,17?,18?,20+,21?/m1/s1
InChIKeyGHIAZNRTQREPLZ-MESJWQKXSA-N
XLogP1.92
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(14R,16S)-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 with MolForge

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Related Compounds

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-[(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-(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
N-[(13S,15S,16R)-13-(hydroxymethyl)-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 165112106
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
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-[(15S)-4-methyl-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide
CID 164799193
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-[(14R,16S)-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?
The IUPAC name of N-[(14R,16S)-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 170655740) is N-[(14R,16S)-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.
What is the SMILES notation for N-[(14R,16S)-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?
The canonical SMILES for N-[(14R,16S)-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 is C[C@@H]1C[C@H](NS(C)(=O)=O)C2COC3CCC(CC3)c3cc(CO)cc(n3)OCCCOC(=O)N21.
What is the InChIKey of N-[(14R,16S)-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?
The InChIKey is GHIAZNRTQREPLZ-MESJWQKXSA-N. The full InChI is InChI=1S/C23H35N3O7S/c1-15-10-20(25-34(2,29)30)21-14-33-18-6-4-17(5-7-18)19-11-16(13-27)12-22(24-19)31-8-3-9-32-23(28)26(15)21/h11-12,15,17-18,20-21,25,27H,3-10,13-14H2,1-2H3/t15-,17?,18?,20+,21?/m1/s1.
What are the key properties of N-[(14R,16S)-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?
N-[(14R,16S)-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 has a molecular weight of 497.61 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(14R,16S)-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 is sourced from PubChem (CID 170655740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).