1,4-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione

C19H27N3O4S — CID 171150198

IUPAC1,4-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC3C(C2)C(=O)N(C)CC(=O)N3C)cc1
InChIInChI=1S/C19H27N3O4S/c1-13(2)14-5-7-15(8-6-14)27(25,26)22-10-9-17-16(11-22)19(24)20(3)12-18(23)21(17)4/h5-8,13,16-17H,9-12H2,1-4H3
InChIKeySPKWWDFWGQULEF-UHFFFAOYSA-N
MW393.51 g/mol
LogP1.12
Rot. Bonds3

About 1,4-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione

1,4-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione (PubChem CID 171150198) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1,4-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione.

Molecular Properties

Compound Name1,4-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
PubChem CID171150198
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name1,4-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC3C(C2)C(=O)N(C)CC(=O)N3C)cc1
InChIInChI=1S/C19H27N3O4S/c1-13(2)14-5-7-15(8-6-14)27(25,26)22-10-9-17-16(11-22)19(24)20(3)12-18(23)21(17)4/h5-8,13,16-17H,9-12H2,1-4H3
InChIKeySPKWWDFWGQULEF-UHFFFAOYSA-N
XLogP1.12
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The IUPAC name of 1,4-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione (CID 171150198) is 1,4-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione.
What is the SMILES notation for 1,4-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The canonical SMILES for 1,4-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione is CC(C)c1ccc(S(=O)(=O)N2CCC3C(C2)C(=O)N(C)CC(=O)N3C)cc1.
What is the InChIKey of 1,4-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The InChIKey is SPKWWDFWGQULEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-13(2)14-5-7-15(8-6-14)27(25,26)22-10-9-17-16(11-22)19(24)20(3)12-18(23)21(17)4/h5-8,13,16-17H,9-12H2,1-4H3.
What are the key properties of 1,4-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
1,4-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione has a molecular weight of 393.51 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione is sourced from PubChem (CID 171150198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).