N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-2-(5-methylpyrimidin-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide

C22H31N7O4S2 — CID 155160490

IUPACN-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-2-(5-methylpyrimidin-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide
SMILESCc1cnc(CCS(=O)(=O)N(CCS(C)(C)C)c2nnc3n2[C@@H](CO)COc2ncccc2-3)nc1
InChIInChI=1S/C22H31N7O4S2/c1-16-12-24-19(25-13-16)7-10-35(31,32)28(9-11-34(2,3)4)22-27-26-20-18-6-5-8-23-21(18)33-15-17(14-30)29(20)22/h5-6,8,12-13,17,30H,7,9-11,14-15H2,1-4H3/t17-/m0/s1
InChIKeyZMBCEJPJYPMNFW-KRWDZBQOSA-N
MW521.67 g/mol
LogP1.44
Rot. Bonds9

About N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-2-(5-methylpyrimidin-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide

N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-2-(5-methylpyrimidin-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide (PubChem CID 155160490) has the molecular formula C22H31N7O4S2 and a molecular weight of 521.67 g/mol. Its IUPAC name is N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-2-(5-methylpyrimidin-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-2-(5-methylpyrimidin-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide
PubChem CID155160490
Molecular FormulaC22H31N7O4S2
Molecular Weight521.67 g/mol
Exact Mass521.19
IUPAC NameN-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-2-(5-methylpyrimidin-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide
SMILESCc1cnc(CCS(=O)(=O)N(CCS(C)(C)C)c2nnc3n2[C@@H](CO)COc2ncccc2-3)nc1
InChIInChI=1S/C22H31N7O4S2/c1-16-12-24-19(25-13-16)7-10-35(31,32)28(9-11-34(2,3)4)22-27-26-20-18-6-5-8-23-21(18)33-15-17(14-30)29(20)22/h5-6,8,12-13,17,30H,7,9-11,14-15H2,1-4H3/t17-/m0/s1
InChIKeyZMBCEJPJYPMNFW-KRWDZBQOSA-N
XLogP1.44
TPSA136.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-2-(5-methylpyrimidin-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-2-(5-methylpyrimidin-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide?
The IUPAC name of N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-2-(5-methylpyrimidin-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide (CID 155160490) is N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-2-(5-methylpyrimidin-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide.
What is the SMILES notation for N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-2-(5-methylpyrimidin-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide?
The canonical SMILES for N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-2-(5-methylpyrimidin-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide is Cc1cnc(CCS(=O)(=O)N(CCS(C)(C)C)c2nnc3n2[C@@H](CO)COc2ncccc2-3)nc1.
What is the InChIKey of N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-2-(5-methylpyrimidin-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide?
The InChIKey is ZMBCEJPJYPMNFW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N7O4S2/c1-16-12-24-19(25-13-16)7-10-35(31,32)28(9-11-34(2,3)4)22-27-26-20-18-6-5-8-23-21(18)33-15-17(14-30)29(20)22/h5-6,8,12-13,17,30H,7,9-11,14-15H2,1-4H3/t17-/m0/s1.
What are the key properties of N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-2-(5-methylpyrimidin-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide?
N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-2-(5-methylpyrimidin-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide has a molecular weight of 521.67 g/mol, XLogP of 1.44, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-7-(hydroxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-2-(5-methylpyrimidin-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide is sourced from PubChem (CID 155160490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).