27-chloro-4-ethylsulfonyl-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

C30H34ClN5O5S — CID 163359802

IUPAC27-chloro-4-ethylsulfonyl-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(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIInChI=1S/C30H34ClN5O5S/c1-2-42(37,38)36-20-24-23-9-8-22(18-27(23)36)40-13-5-3-4-6-14-41-28-17-21(33-30-32-19-25(31)29(24)34-30)7-10-26(28)35-11-15-39-16-12-35/h7-10,17-20H,2-6,11-16H2,1H3,(H,32,33,34)
InChIKeyKBYYUDNRZUURRS-UHFFFAOYSA-N
MW612.15 g/mol
LogP5.86
Rot. Bonds3

About 27-chloro-4-ethylsulfonyl-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-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 163359802) has the molecular formula C30H34ClN5O5S and a molecular weight of 612.15 g/mol. Its IUPAC name is 27-chloro-4-ethylsulfonyl-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-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 CID163359802
Molecular FormulaC30H34ClN5O5S
Molecular Weight612.15 g/mol
Exact Mass611.20
IUPAC Name27-chloro-4-ethylsulfonyl-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(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIInChI=1S/C30H34ClN5O5S/c1-2-42(37,38)36-20-24-23-9-8-22(18-27(23)36)40-13-5-3-4-6-14-41-28-17-21(33-30-32-19-25(31)29(24)34-30)7-10-26(28)35-11-15-39-16-12-35/h7-10,17-20H,2-6,11-16H2,1H3,(H,32,33,34)
InChIKeyKBYYUDNRZUURRS-UHFFFAOYSA-N
XLogP5.86
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.15
LogP ≤ 55.86
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-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-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-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 163359802) is 27-chloro-4-ethylsulfonyl-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-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-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(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1.
What is the InChIKey of 27-chloro-4-ethylsulfonyl-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 KBYYUDNRZUURRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O5S/c1-2-42(37,38)36-20-24-23-9-8-22(18-27(23)36)40-13-5-3-4-6-14-41-28-17-21(33-30-32-19-25(31)29(24)34-30)7-10-26(28)35-11-15-39-16-12-35/h7-10,17-20H,2-6,11-16H2,1H3,(H,32,33,34).
What are the key properties of 27-chloro-4-ethylsulfonyl-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-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 612.15 g/mol, XLogP of 5.86, 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-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 163359802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).