27-chloro-4-ethylsulfonyl-21-methyl-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene

C31H36ClN5O5S — CID 164887498

IUPAC27-chloro-4-ethylsulfonyl-21-methyl-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene
SMILESCCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCOc1cc(c(C)cc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIInChI=1S/C31H36ClN5O5S/c1-3-43(38,39)37-20-24-23-9-8-22(17-27(23)37)41-12-6-4-5-7-13-42-29-18-26(34-31-33-19-25(32)30(24)35-31)21(2)16-28(29)36-10-14-40-15-11-36/h8-9,16-20H,3-7,10-15H2,1-2H3,(H,33,34,35)
InChIKeySOZJLUNPQMFFFL-UHFFFAOYSA-N
MW626.18 g/mol
LogP6.17
Rot. Bonds3

About 27-chloro-4-ethylsulfonyl-21-methyl-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene

27-chloro-4-ethylsulfonyl-21-methyl-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene (PubChem CID 164887498) has the molecular formula C31H36ClN5O5S and a molecular weight of 626.18 g/mol. Its IUPAC name is 27-chloro-4-ethylsulfonyl-21-methyl-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene.

Molecular Properties

Compound Name27-chloro-4-ethylsulfonyl-21-methyl-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene
PubChem CID164887498
Molecular FormulaC31H36ClN5O5S
Molecular Weight626.18 g/mol
Exact Mass625.21
IUPAC Name27-chloro-4-ethylsulfonyl-21-methyl-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene
SMILESCCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCOc1cc(c(C)cc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIInChI=1S/C31H36ClN5O5S/c1-3-43(38,39)37-20-24-23-9-8-22(17-27(23)37)41-12-6-4-5-7-13-42-29-18-26(34-31-33-19-25(32)30(24)35-31)21(2)16-28(29)36-10-14-40-15-11-36/h8-9,16-20H,3-7,10-15H2,1-2H3,(H,33,34,35)
InChIKeySOZJLUNPQMFFFL-UHFFFAOYSA-N
XLogP6.17
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.18
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 27-chloro-4-ethylsulfonyl-21-methyl-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-chloro-4-ethylsulfonyl-21-methyl-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene?
The IUPAC name of 27-chloro-4-ethylsulfonyl-21-methyl-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene (CID 164887498) is 27-chloro-4-ethylsulfonyl-21-methyl-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene.
What is the SMILES notation for 27-chloro-4-ethylsulfonyl-21-methyl-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene?
The canonical SMILES for 27-chloro-4-ethylsulfonyl-21-methyl-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene is CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCOc1cc(c(C)cc1N1CCOCC1)Nc1ncc(Cl)c-2n1.
What is the InChIKey of 27-chloro-4-ethylsulfonyl-21-methyl-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene?
The InChIKey is SOZJLUNPQMFFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O5S/c1-3-43(38,39)37-20-24-23-9-8-22(17-27(23)37)41-12-6-4-5-7-13-42-29-18-26(34-31-33-19-25(32)30(24)35-31)21(2)16-28(29)36-10-14-40-15-11-36/h8-9,16-20H,3-7,10-15H2,1-2H3,(H,33,34,35).
What are the key properties of 27-chloro-4-ethylsulfonyl-21-methyl-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene?
27-chloro-4-ethylsulfonyl-21-methyl-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene has a molecular weight of 626.18 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 27-chloro-4-ethylsulfonyl-21-methyl-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene is sourced from PubChem (CID 164887498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).