2-[(4aR,9aS)-9-(benzenesulfonyl)-4,9a-dihydro-1H-carbazol-4a-yl]-N,N-diethyl-2-oxoacetamide

C24H26N2O4S — CID 14197492

IUPAC2-[(4aR,9aS)-9-(benzenesulfonyl)-4,9a-dihydro-1H-carbazol-4a-yl]-N,N-diethyl-2-oxoacetamide
SMILESCCN(CC)C(=O)C(=O)[C@@]12CC=CC[C@@H]1N(S(=O)(=O)c1ccccc1)c1ccccc12
InChIInChI=1S/C24H26N2O4S/c1-3-25(4-2)23(28)22(27)24-17-11-10-16-21(24)26(20-15-9-8-14-19(20)24)31(29,30)18-12-6-5-7-13-18/h5-15,21H,3-4,16-17H2,1-2H3/t21-,24+/m0/s1
InChIKeyIUCWZUWDYLBLFQ-XUZZJYLKSA-N
MW438.55 g/mol
LogP3.29
Rot. Bonds6

About 2-[(4aR,9aS)-9-(benzenesulfonyl)-4,9a-dihydro-1H-carbazol-4a-yl]-N,N-diethyl-2-oxoacetamide

2-[(4aR,9aS)-9-(benzenesulfonyl)-4,9a-dihydro-1H-carbazol-4a-yl]-N,N-diethyl-2-oxoacetamide (PubChem CID 14197492) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[(4aR,9aS)-9-(benzenesulfonyl)-4,9a-dihydro-1H-carbazol-4a-yl]-N,N-diethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[(4aR,9aS)-9-(benzenesulfonyl)-4,9a-dihydro-1H-carbazol-4a-yl]-N,N-diethyl-2-oxoacetamide
PubChem CID14197492
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name2-[(4aR,9aS)-9-(benzenesulfonyl)-4,9a-dihydro-1H-carbazol-4a-yl]-N,N-diethyl-2-oxoacetamide
SMILESCCN(CC)C(=O)C(=O)[C@@]12CC=CC[C@@H]1N(S(=O)(=O)c1ccccc1)c1ccccc12
InChIInChI=1S/C24H26N2O4S/c1-3-25(4-2)23(28)22(27)24-17-11-10-16-21(24)26(20-15-9-8-14-19(20)24)31(29,30)18-12-6-5-7-13-18/h5-15,21H,3-4,16-17H2,1-2H3/t21-,24+/m0/s1
InChIKeyIUCWZUWDYLBLFQ-XUZZJYLKSA-N
XLogP3.29
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,9aS)-9-(benzenesulfonyl)-4,9a-dihydro-1H-carbazol-4a-yl]-N,N-diethyl-2-oxoacetamide?
The IUPAC name of 2-[(4aR,9aS)-9-(benzenesulfonyl)-4,9a-dihydro-1H-carbazol-4a-yl]-N,N-diethyl-2-oxoacetamide (CID 14197492) is 2-[(4aR,9aS)-9-(benzenesulfonyl)-4,9a-dihydro-1H-carbazol-4a-yl]-N,N-diethyl-2-oxoacetamide.
What is the SMILES notation for 2-[(4aR,9aS)-9-(benzenesulfonyl)-4,9a-dihydro-1H-carbazol-4a-yl]-N,N-diethyl-2-oxoacetamide?
The canonical SMILES for 2-[(4aR,9aS)-9-(benzenesulfonyl)-4,9a-dihydro-1H-carbazol-4a-yl]-N,N-diethyl-2-oxoacetamide is CCN(CC)C(=O)C(=O)[C@@]12CC=CC[C@@H]1N(S(=O)(=O)c1ccccc1)c1ccccc12.
What is the InChIKey of 2-[(4aR,9aS)-9-(benzenesulfonyl)-4,9a-dihydro-1H-carbazol-4a-yl]-N,N-diethyl-2-oxoacetamide?
The InChIKey is IUCWZUWDYLBLFQ-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-3-25(4-2)23(28)22(27)24-17-11-10-16-21(24)26(20-15-9-8-14-19(20)24)31(29,30)18-12-6-5-7-13-18/h5-15,21H,3-4,16-17H2,1-2H3/t21-,24+/m0/s1.
What are the key properties of 2-[(4aR,9aS)-9-(benzenesulfonyl)-4,9a-dihydro-1H-carbazol-4a-yl]-N,N-diethyl-2-oxoacetamide?
2-[(4aR,9aS)-9-(benzenesulfonyl)-4,9a-dihydro-1H-carbazol-4a-yl]-N,N-diethyl-2-oxoacetamide has a molecular weight of 438.55 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,9aS)-9-(benzenesulfonyl)-4,9a-dihydro-1H-carbazol-4a-yl]-N,N-diethyl-2-oxoacetamide is sourced from PubChem (CID 14197492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).