(3S,5aS,8aR)-6-(4-chlorophenyl)sulfonyl-1,3,4-trimethyl-5a,7,8,8a-tetrahydro-3H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione

C16H20ClN3O4S — CID 155900166

IUPAC(3S,5aS,8aR)-6-(4-chlorophenyl)sulfonyl-1,3,4-trimethyl-5a,7,8,8a-tetrahydro-3H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione
SMILESC[C@H]1C(=O)N(C)[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2C(=O)N1C
InChIInChI=1S/C16H20ClN3O4S/c1-10-15(21)19(3)13-8-9-20(14(13)16(22)18(10)2)25(23,24)12-6-4-11(17)5-7-12/h4-7,10,13-14H,8-9H2,1-3H3/t10-,13+,14-/m0/s1
InChIKeySASQEGXVCXLXRS-GDLCADMTSA-N
MW385.87 g/mol
LogP0.79
Rot. Bonds2

About (3S,5aS,8aR)-6-(4-chlorophenyl)sulfonyl-1,3,4-trimethyl-5a,7,8,8a-tetrahydro-3H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione

(3S,5aS,8aR)-6-(4-chlorophenyl)sulfonyl-1,3,4-trimethyl-5a,7,8,8a-tetrahydro-3H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione (PubChem CID 155900166) has the molecular formula C16H20ClN3O4S and a molecular weight of 385.87 g/mol. Its IUPAC name is (3S,5aS,8aR)-6-(4-chlorophenyl)sulfonyl-1,3,4-trimethyl-5a,7,8,8a-tetrahydro-3H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione.

Molecular Properties

Compound Name(3S,5aS,8aR)-6-(4-chlorophenyl)sulfonyl-1,3,4-trimethyl-5a,7,8,8a-tetrahydro-3H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione
PubChem CID155900166
Molecular FormulaC16H20ClN3O4S
Molecular Weight385.87 g/mol
Exact Mass385.09
IUPAC Name(3S,5aS,8aR)-6-(4-chlorophenyl)sulfonyl-1,3,4-trimethyl-5a,7,8,8a-tetrahydro-3H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione
SMILESC[C@H]1C(=O)N(C)[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2C(=O)N1C
InChIInChI=1S/C16H20ClN3O4S/c1-10-15(21)19(3)13-8-9-20(14(13)16(22)18(10)2)25(23,24)12-6-4-11(17)5-7-12/h4-7,10,13-14H,8-9H2,1-3H3/t10-,13+,14-/m0/s1
InChIKeySASQEGXVCXLXRS-GDLCADMTSA-N
XLogP0.79
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,5aS,8aR)-6-(4-chlorophenyl)sulfonyl-1,3,4-trimethyl-5a,7,8,8a-tetrahydro-3H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5aS,8aR)-6-(4-chlorophenyl)sulfonyl-1,3,4-trimethyl-5a,7,8,8a-tetrahydro-3H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione?
The IUPAC name of (3S,5aS,8aR)-6-(4-chlorophenyl)sulfonyl-1,3,4-trimethyl-5a,7,8,8a-tetrahydro-3H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione (CID 155900166) is (3S,5aS,8aR)-6-(4-chlorophenyl)sulfonyl-1,3,4-trimethyl-5a,7,8,8a-tetrahydro-3H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione.
What is the SMILES notation for (3S,5aS,8aR)-6-(4-chlorophenyl)sulfonyl-1,3,4-trimethyl-5a,7,8,8a-tetrahydro-3H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione?
The canonical SMILES for (3S,5aS,8aR)-6-(4-chlorophenyl)sulfonyl-1,3,4-trimethyl-5a,7,8,8a-tetrahydro-3H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione is C[C@H]1C(=O)N(C)[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2C(=O)N1C.
What is the InChIKey of (3S,5aS,8aR)-6-(4-chlorophenyl)sulfonyl-1,3,4-trimethyl-5a,7,8,8a-tetrahydro-3H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione?
The InChIKey is SASQEGXVCXLXRS-GDLCADMTSA-N. The full InChI is InChI=1S/C16H20ClN3O4S/c1-10-15(21)19(3)13-8-9-20(14(13)16(22)18(10)2)25(23,24)12-6-4-11(17)5-7-12/h4-7,10,13-14H,8-9H2,1-3H3/t10-,13+,14-/m0/s1.
What are the key properties of (3S,5aS,8aR)-6-(4-chlorophenyl)sulfonyl-1,3,4-trimethyl-5a,7,8,8a-tetrahydro-3H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione?
(3S,5aS,8aR)-6-(4-chlorophenyl)sulfonyl-1,3,4-trimethyl-5a,7,8,8a-tetrahydro-3H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione has a molecular weight of 385.87 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5aS,8aR)-6-(4-chlorophenyl)sulfonyl-1,3,4-trimethyl-5a,7,8,8a-tetrahydro-3H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione is sourced from PubChem (CID 155900166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).