(2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C17H20ClN3O5S — CID 124721438

IUPAC(2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C17H20ClN3O5S/c18-10-6-11-14(26-8-16(22)20-11)7-15(10)27(24,25)21-12-4-2-1-3-9(12)5-13(21)17(19)23/h6-7,9,12-13H,1-5,8H2,(H2,19,23)(H,20,22)/t9-,12+,13-/m0/s1
InChIKeyACWDMASEMXBJKE-BIMULSAOSA-N
MW413.88 g/mol
LogP1.48
Rot. Bonds3

About (2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 124721438) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID124721438
Molecular FormulaC17H20ClN3O5S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC Name(2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C17H20ClN3O5S/c18-10-6-11-14(26-8-16(22)20-11)7-15(10)27(24,25)21-12-4-2-1-3-9(12)5-13(21)17(19)23/h6-7,9,12-13H,1-5,8H2,(H2,19,23)(H,20,22)/t9-,12+,13-/m0/s1
InChIKeyACWDMASEMXBJKE-BIMULSAOSA-N
XLogP1.48
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxamide
CID 97185652
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 92863811
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclopentylpiperidine-4-carboxamide
CID 46288738
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpyrrolidine-2-carboxamide
CID 53068394
6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 51329950
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cycloheptylpiperidine-3-carboxamide
CID 50764500
6-chloro-7-[4-[(2R)-2-methylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92865828
6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 138006957
(2R)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclohexyl-N-methylpyrrolidine-2-carboxamide
CID 93065719
6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 30838373
7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548480
(3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053385

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 124721438) is (2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of (2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is ACWDMASEMXBJKE-BIMULSAOSA-N. The full InChI is InChI=1S/C17H20ClN3O5S/c18-10-6-11-14(26-8-16(22)20-11)7-15(10)27(24,25)21-12-4-2-1-3-9(12)5-13(21)17(19)23/h6-7,9,12-13H,1-5,8H2,(H2,19,23)(H,20,22)/t9-,12+,13-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 413.88 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 124721438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).