(1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

C19H26N2O5S — CID 155503192

IUPAC(1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1C(C)C
InChIInChI=1S/C19H26N2O5S/c1-13(2)15-11-14(5-6-16(15)25-3)27(23,24)21-9-7-19-17(21)12-18(22)20(19)8-4-10-26-19/h5-6,11,13,17H,4,7-10,12H2,1-3H3/t17-,19+/m1/s1
InChIKeyGRBZNZBUIARCEB-MJGOQNOKSA-N
MW394.49 g/mol
LogP1.93
Rot. Bonds4

About (1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

(1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 155503192) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is (1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.

Molecular Properties

Compound Name(1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID155503192
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name(1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCOc1ccc(S(=O)(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1C(C)C
InChIInChI=1S/C19H26N2O5S/c1-13(2)15-11-14(5-6-16(15)25-3)27(23,24)21-9-7-19-17(21)12-18(22)20(19)8-4-10-26-19/h5-6,11,13,17H,4,7-10,12H2,1-3H3/t17-,19+/m1/s1
InChIKeyGRBZNZBUIARCEB-MJGOQNOKSA-N
XLogP1.93
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The IUPAC name of (1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (CID 155503192) is (1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.
What is the SMILES notation for (1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The canonical SMILES for (1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is COc1ccc(S(=O)(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1C(C)C.
What is the InChIKey of (1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The InChIKey is GRBZNZBUIARCEB-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-13(2)15-11-14(5-6-16(15)25-3)27(23,24)21-9-7-19-17(21)12-18(22)20(19)8-4-10-26-19/h5-6,11,13,17H,4,7-10,12H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of (1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
(1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one has a molecular weight of 394.49 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is sourced from PubChem (CID 155503192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).