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

C22H32N2O5S — CID 170655711

IUPACN-[(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
SMILESCS(=O)(=O)N[C@H]1CCCN2C(=O)CCCOc3cccc(c3)[C@H]3CCC(C3)OC[C@@H]12
InChIInChI=1S/C22H32N2O5S/c1-30(26,27)23-20-7-3-11-24-21(20)15-29-19-10-9-17(14-19)16-5-2-6-18(13-16)28-12-4-8-22(24)25/h2,5-6,13,17,19-21,23H,3-4,7-12,14-15H2,1H3/t17-,19?,20-,21-/m0/s1
InChIKeyMAPOQQYUWQQBTO-QOKQSESGSA-N
MW436.57 g/mol
LogP2.42
Rot. Bonds2

About 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

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 (PubChem CID 170655711) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID170655711
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC NameN-[(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
SMILESCS(=O)(=O)N[C@H]1CCCN2C(=O)CCCOc3cccc(c3)[C@H]3CCC(C3)OC[C@@H]12
InChIInChI=1S/C22H32N2O5S/c1-30(26,27)23-20-7-3-11-24-21(20)15-29-19-10-9-17(14-19)16-5-2-6-18(13-16)28-12-4-8-22(24)25/h2,5-6,13,17,19-21,23H,3-4,7-12,14-15H2,1H3/t17-,19?,20-,21-/m0/s1
InChIKeyMAPOQQYUWQQBTO-QOKQSESGSA-N
XLogP2.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N[C@H]1CCCN2C(=O)CCCOc3cccc(c3)[C@H]3CCC(C3)OC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is MAPOQQYUWQQBTO-QOKQSESGSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-30(26,27)23-20-7-3-11-24-21(20)15-29-19-10-9-17(14-19)16-5-2-6-18(13-16)28-12-4-8-22(24)25/h2,5-6,13,17,19-21,23H,3-4,7-12,14-15H2,1H3/t17-,19?,20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 436.57 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170655711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).