N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(benzenesulfonyl)-N-methylpropanamide

C20H30N2O3S — CID 134714538

IUPACN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(benzenesulfonyl)-N-methylpropanamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)CCS(=O)(=O)c3ccccc3)C[C@@H]2C1
InChIInChI=1S/C20H30N2O3S/c1-21(2)17-11-15-13-18(14-16(15)12-17)22(3)20(23)9-10-26(24,25)19-7-5-4-6-8-19/h4-8,15-18H,9-14H2,1-3H3/t15-,16+,17?,18?
InChIKeyOBRNLNBGNZNNAB-OQSMONGASA-N
MW378.54 g/mol
LogP2.43
Rot. Bonds6

About N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(benzenesulfonyl)-N-methylpropanamide

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(benzenesulfonyl)-N-methylpropanamide (PubChem CID 134714538) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(benzenesulfonyl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(benzenesulfonyl)-N-methylpropanamide
PubChem CID134714538
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(benzenesulfonyl)-N-methylpropanamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)CCS(=O)(=O)c3ccccc3)C[C@@H]2C1
InChIInChI=1S/C20H30N2O3S/c1-21(2)17-11-15-13-18(14-16(15)12-17)22(3)20(23)9-10-26(24,25)19-7-5-4-6-8-19/h4-8,15-18H,9-14H2,1-3H3/t15-,16+,17?,18?
InChIKeyOBRNLNBGNZNNAB-OQSMONGASA-N
XLogP2.43
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(benzenesulfonyl)-N-methylpropanamide?
The IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(benzenesulfonyl)-N-methylpropanamide (CID 134714538) is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(benzenesulfonyl)-N-methylpropanamide.
What is the SMILES notation for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(benzenesulfonyl)-N-methylpropanamide?
The canonical SMILES for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(benzenesulfonyl)-N-methylpropanamide is CN(C)C1C[C@@H]2CC(N(C)C(=O)CCS(=O)(=O)c3ccccc3)C[C@@H]2C1.
What is the InChIKey of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(benzenesulfonyl)-N-methylpropanamide?
The InChIKey is OBRNLNBGNZNNAB-OQSMONGASA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-21(2)17-11-15-13-18(14-16(15)12-17)22(3)20(23)9-10-26(24,25)19-7-5-4-6-8-19/h4-8,15-18H,9-14H2,1-3H3/t15-,16+,17?,18?.
What are the key properties of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(benzenesulfonyl)-N-methylpropanamide?
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(benzenesulfonyl)-N-methylpropanamide has a molecular weight of 378.54 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(benzenesulfonyl)-N-methylpropanamide is sourced from PubChem (CID 134714538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).