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

C21H28N4O5S — CID 166146039

IUPACN-[(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
SMILESCS(=O)(=O)N[C@H]1CCN2C(=O)COc3cc4[nH]ncc4cc3C3CCC(CC3)OCC12
InChIInChI=1S/C21H28N4O5S/c1-31(27,28)24-17-6-7-25-19(17)11-29-15-4-2-13(3-5-15)16-8-14-10-22-23-18(14)9-20(16)30-12-21(25)26/h8-10,13,15,17,19,24H,2-7,11-12H2,1H3,(H,22,23)/t13?,15?,17-,19?/m0/s1
InChIKeyHIYCDURELMSULA-PSFGYNFKSA-N
MW448.55 g/mol
LogP1.52
Rot. Bonds2

About 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

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 (PubChem CID 166146039) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID166146039
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC NameN-[(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
SMILESCS(=O)(=O)N[C@H]1CCN2C(=O)COc3cc4[nH]ncc4cc3C3CCC(CC3)OCC12
InChIInChI=1S/C21H28N4O5S/c1-31(27,28)24-17-6-7-25-19(17)11-29-15-4-2-13(3-5-15)16-8-14-10-22-23-18(14)9-20(16)30-12-21(25)26/h8-10,13,15,17,19,24H,2-7,11-12H2,1H3,(H,22,23)/t13?,15?,17-,19?/m0/s1
InChIKeyHIYCDURELMSULA-PSFGYNFKSA-N
XLogP1.52
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide
CID 167117575
N-[(16R)-3-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 167117665
N-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide
CID 167117671
N-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 156687861
N-[(15S)-4-chloro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]cyclopropanesulfonamide
CID 164799237
1-fluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 164799240
(3R)-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]oxolane-3-sulfonamide
CID 167145888
(2R)-N-(10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl)butane-2-sulfonamide
CID 167117691
N-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]cyclopropanesulfonamide
CID 164553255
N-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide
CID 171598166

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N[C@H]1CCN2C(=O)COc3cc4[nH]ncc4cc3C3CCC(CC3)OCC12.
What is the InChIKey of 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?
The InChIKey is HIYCDURELMSULA-PSFGYNFKSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-31(27,28)24-17-6-7-25-19(17)11-29-15-4-2-13(3-5-15)16-8-14-10-22-23-18(14)9-20(16)30-12-21(25)26/h8-10,13,15,17,19,24H,2-7,11-12H2,1H3,(H,22,23)/t13?,15?,17-,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 448.55 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166146039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).