(1S,2S)-1-(5-chloropyrimidin-2-yl)-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]-1-propan-2-yloxypropane-2-sulfonamide

C20H24ClN7O5S — CID 142579973

IUPAC(1S,2S)-1-(5-chloropyrimidin-2-yl)-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]-1-propan-2-yloxypropane-2-sulfonamide
SMILESCC(C)O[C@@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc2n1[C@@H](CO)COc1ncccc1-2
InChIInChI=1S/C20H24ClN7O5S/c1-11(2)33-16(17-23-7-13(21)8-24-17)12(3)34(30,31)27-20-26-25-18-15-5-4-6-22-19(15)32-10-14(9-29)28(18)20/h4-8,11-12,14,16,29H,9-10H2,1-3H3,(H,26,27)/t12-,14-,16+/m0/s1
InChIKeyBDSCDAKXOHSNFB-DUVNUKRYSA-N
MW509.98 g/mol
LogP2.01
Rot. Bonds8

About (1S,2S)-1-(5-chloropyrimidin-2-yl)-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]-1-propan-2-yloxypropane-2-sulfonamide

(1S,2S)-1-(5-chloropyrimidin-2-yl)-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]-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 142579973) has the molecular formula C20H24ClN7O5S and a molecular weight of 509.98 g/mol. Its IUPAC name is (1S,2S)-1-(5-chloropyrimidin-2-yl)-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]-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1S,2S)-1-(5-chloropyrimidin-2-yl)-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]-1-propan-2-yloxypropane-2-sulfonamide
PubChem CID142579973
Molecular FormulaC20H24ClN7O5S
Molecular Weight509.98 g/mol
Exact Mass509.12
IUPAC Name(1S,2S)-1-(5-chloropyrimidin-2-yl)-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]-1-propan-2-yloxypropane-2-sulfonamide
SMILESCC(C)O[C@@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc2n1[C@@H](CO)COc1ncccc1-2
InChIInChI=1S/C20H24ClN7O5S/c1-11(2)33-16(17-23-7-13(21)8-24-17)12(3)34(30,31)27-20-26-25-18-15-5-4-6-22-19(15)32-10-14(9-29)28(18)20/h4-8,11-12,14,16,29H,9-10H2,1-3H3,(H,26,27)/t12-,14-,16+/m0/s1
InChIKeyBDSCDAKXOHSNFB-DUVNUKRYSA-N
XLogP2.01
TPSA154.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.98
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (1S,2S)-1-(5-chloropyrimidin-2-yl)-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]-1-propan-2-yloxypropane-2-sulfonamide with MolForge

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Related Compounds

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]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 155143737
(1S,2S)-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]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 142580040
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 142579851
N-[(7S)-7-(methoxymethyl)-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 155143802
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-7-(methoxymethyl)-11-(2,2,2-trifluoroethoxy)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 155143765
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7S)-11-ethoxy-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 142580001
N-[(5R)-5-(hydroxymethyl)-10-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 155143921
(1S,2S)-1-(5-chloropyrimidin-2-yl)-1-propan-2-yloxy-N-[(5S)-5-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]propane-2-sulfonamide
CID 142579877
(1S,2S)-N-[(7S)-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 142579974
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 134523105
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 155143879
(1S,2S)-N-[(7R)-7-(methoxymethyl)-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 142579850

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(5-chloropyrimidin-2-yl)-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]-1-propan-2-yloxypropane-2-sulfonamide?
The IUPAC name of (1S,2S)-1-(5-chloropyrimidin-2-yl)-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]-1-propan-2-yloxypropane-2-sulfonamide (CID 142579973) is (1S,2S)-1-(5-chloropyrimidin-2-yl)-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]-1-propan-2-yloxypropane-2-sulfonamide.
What is the SMILES notation for (1S,2S)-1-(5-chloropyrimidin-2-yl)-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]-1-propan-2-yloxypropane-2-sulfonamide?
The canonical SMILES for (1S,2S)-1-(5-chloropyrimidin-2-yl)-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]-1-propan-2-yloxypropane-2-sulfonamide is CC(C)O[C@@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc2n1[C@@H](CO)COc1ncccc1-2.
What is the InChIKey of (1S,2S)-1-(5-chloropyrimidin-2-yl)-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]-1-propan-2-yloxypropane-2-sulfonamide?
The InChIKey is BDSCDAKXOHSNFB-DUVNUKRYSA-N. The full InChI is InChI=1S/C20H24ClN7O5S/c1-11(2)33-16(17-23-7-13(21)8-24-17)12(3)34(30,31)27-20-26-25-18-15-5-4-6-22-19(15)32-10-14(9-29)28(18)20/h4-8,11-12,14,16,29H,9-10H2,1-3H3,(H,26,27)/t12-,14-,16+/m0/s1.
What are the key properties of (1S,2S)-1-(5-chloropyrimidin-2-yl)-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]-1-propan-2-yloxypropane-2-sulfonamide?
(1S,2S)-1-(5-chloropyrimidin-2-yl)-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]-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 509.98 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(5-chloropyrimidin-2-yl)-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]-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 142579973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).