(2R,3aR,7aR)-1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C21H30N4O5S — CID 52502783

IUPAC(2R,3aR,7aR)-1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)[C@H]1C[C@H]2CCCC[C@H]2N1c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H30N4O5S/c22-21(26)20-13-15-7-3-4-8-17(15)24(20)18-10-9-16(14-19(18)25(27)28)31(29,30)23-11-5-1-2-6-12-23/h9-10,14-15,17,20H,1-8,11-13H2,(H2,22,26)/t15-,17-,20-/m1/s1
InChIKeyYOKYSNFTJVXTCJ-WRWLIDTKSA-N
MW450.56 g/mol
LogP2.78
Rot. Bonds5

About (2R,3aR,7aR)-1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2R,3aR,7aR)-1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 52502783) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is (2R,3aR,7aR)-1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aR,7aR)-1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID52502783
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name(2R,3aR,7aR)-1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)[C@H]1C[C@H]2CCCC[C@H]2N1c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H30N4O5S/c22-21(26)20-13-15-7-3-4-8-17(15)24(20)18-10-9-16(14-19(18)25(27)28)31(29,30)23-11-5-1-2-6-12-23/h9-10,14-15,17,20H,1-8,11-13H2,(H2,22,26)/t15-,17-,20-/m1/s1
InChIKeyYOKYSNFTJVXTCJ-WRWLIDTKSA-N
XLogP2.78
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,7aR)-1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2R,3aR,7aR)-1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 52502783) is (2R,3aR,7aR)-1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2R,3aR,7aR)-1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2R,3aR,7aR)-1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is NC(=O)[C@H]1C[C@H]2CCCC[C@H]2N1c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of (2R,3aR,7aR)-1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is YOKYSNFTJVXTCJ-WRWLIDTKSA-N. The full InChI is InChI=1S/C21H30N4O5S/c22-21(26)20-13-15-7-3-4-8-17(15)24(20)18-10-9-16(14-19(18)25(27)28)31(29,30)23-11-5-1-2-6-12-23/h9-10,14-15,17,20H,1-8,11-13H2,(H2,22,26)/t15-,17-,20-/m1/s1.
What are the key properties of (2R,3aR,7aR)-1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2R,3aR,7aR)-1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7aR)-1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 52502783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).