tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate

C24H31ClFN5O4S — CID 169315158

IUPACtert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate
SMILESCCS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)[C@H](C)CC[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C24H31ClFN5O4S/c1-6-36(33,34)22-28-19-16-18(27-20(25)17(19)26)12(2)7-9-14-15-10-8-13(11-30(14)21(16)29-22)31(15)23(32)35-24(3,4)5/h12-15H,6-11H2,1-5H3/t12-,13-,14+,15+/m1/s1
InChIKeyQMRADGJLUBVLAG-KBXIAJHMSA-N
MW540.06 g/mol
LogP4.46
Rot. Bonds2

About tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate

tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate (PubChem CID 169315158) has the molecular formula C24H31ClFN5O4S and a molecular weight of 540.06 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate
PubChem CID169315158
Molecular FormulaC24H31ClFN5O4S
Molecular Weight540.06 g/mol
Exact Mass539.18
IUPAC Nametert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate
SMILESCCS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)[C@H](C)CC[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C24H31ClFN5O4S/c1-6-36(33,34)22-28-19-16-18(27-20(25)17(19)26)12(2)7-9-14-15-10-8-13(11-30(14)21(16)29-22)31(15)23(32)35-24(3,4)5/h12-15H,6-11H2,1-5H3/t12-,13-,14+,15+/m1/s1
InChIKeyQMRADGJLUBVLAG-KBXIAJHMSA-N
XLogP4.46
TPSA105.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.06
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate?
The IUPAC name of tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate (CID 169315158) is tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate.
What is the SMILES notation for tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate?
The canonical SMILES for tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate is CCS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)[C@H](C)CC[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate?
The InChIKey is QMRADGJLUBVLAG-KBXIAJHMSA-N. The full InChI is InChI=1S/C24H31ClFN5O4S/c1-6-36(33,34)22-28-19-16-18(27-20(25)17(19)26)12(2)7-9-14-15-10-8-13(11-30(14)21(16)29-22)31(15)23(32)35-24(3,4)5/h12-15H,6-11H2,1-5H3/t12-,13-,14+,15+/m1/s1.
What are the key properties of tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate?
tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate has a molecular weight of 540.06 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate is sourced from PubChem (CID 169315158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).