(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl)-1-propan-2-yloxypropane-2-sulfonamide

C19H22ClN7O4S — CID 155160558

IUPAC(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(9-oxa-3,4,6,14-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)Nc1nnc2n1CCOc1cccnc1-2
InChIInChI=1S/C19H22ClN7O4S/c1-11(2)31-16(17-22-9-13(20)10-23-17)12(3)32(28,29)26-19-25-24-18-15-14(5-4-6-21-15)30-8-7-27(18)19/h4-6,9-12,16H,7-8H2,1-3H3,(H,25,26)/t12-,16+/m0/s1
InChIKeyBTKRJHVSUIYCOL-BLLLJJGKSA-N
MW479.95 g/mol
LogP2.47
Rot. Bonds7

About (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(9-oxa-3,4,6,14-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-(9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl)-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 155160558) has the molecular formula C19H22ClN7O4S and a molecular weight of 479.95 g/mol. Its IUPAC name is (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(9-oxa-3,4,6,14-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-(9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl)-1-propan-2-yloxypropane-2-sulfonamide
PubChem CID155160558
Molecular FormulaC19H22ClN7O4S
Molecular Weight479.95 g/mol
Exact Mass479.11
IUPAC Name(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(9-oxa-3,4,6,14-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)Nc1nnc2n1CCOc1cccnc1-2
InChIInChI=1S/C19H22ClN7O4S/c1-11(2)31-16(17-22-9-13(20)10-23-17)12(3)32(28,29)26-19-25-24-18-15-14(5-4-6-21-15)30-8-7-27(18)19/h4-6,9-12,16H,7-8H2,1-3H3,(H,25,26)/t12-,16+/m0/s1
InChIKeyBTKRJHVSUIYCOL-BLLLJJGKSA-N
XLogP2.47
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(9-oxa-3,4,6,14-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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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(9-oxa-3,4,6,14-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-(9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl)-1-propan-2-yloxypropane-2-sulfonamide (CID 155160558) is (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(9-oxa-3,4,6,14-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-(9-oxa-3,4,6,14-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-(9-oxa-3,4,6,14-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)Nc1nnc2n1CCOc1cccnc1-2.
What is the InChIKey of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(9-oxa-3,4,6,14-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 BTKRJHVSUIYCOL-BLLLJJGKSA-N. The full InChI is InChI=1S/C19H22ClN7O4S/c1-11(2)31-16(17-22-9-13(20)10-23-17)12(3)32(28,29)26-19-25-24-18-15-14(5-4-6-21-15)30-8-7-27(18)19/h4-6,9-12,16H,7-8H2,1-3H3,(H,25,26)/t12-,16+/m0/s1.
What are the key properties of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(9-oxa-3,4,6,14-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-(9-oxa-3,4,6,14-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 479.95 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(9-oxa-3,4,6,14-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 155160558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).