1-N,3-N-ditert-butyl-5-(4-sulfanylbutoxy)benzene-1,3-dicarboxamide

C20H32N2O3S — CID 102288369

IUPAC1-N,3-N-ditert-butyl-5-(4-sulfanylbutoxy)benzene-1,3-dicarboxamide
SMILESCC(C)(C)NC(=O)c1cc(OCCCCS)cc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C20H32N2O3S/c1-19(2,3)21-17(23)14-11-15(18(24)22-20(4,5)6)13-16(12-14)25-9-7-8-10-26/h11-13,26H,7-10H2,1-6H3,(H,21,23)(H,22,24)
InChIKeyDTRLILIILDMFIK-UHFFFAOYSA-N
MW380.55 g/mol
LogP3.83
Rot. Bonds7

About 1-N,3-N-ditert-butyl-5-(4-sulfanylbutoxy)benzene-1,3-dicarboxamide

1-N,3-N-ditert-butyl-5-(4-sulfanylbutoxy)benzene-1,3-dicarboxamide (PubChem CID 102288369) has the molecular formula C20H32N2O3S and a molecular weight of 380.55 g/mol. Its IUPAC name is 1-N,3-N-ditert-butyl-5-(4-sulfanylbutoxy)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-ditert-butyl-5-(4-sulfanylbutoxy)benzene-1,3-dicarboxamide
PubChem CID102288369
Molecular FormulaC20H32N2O3S
Molecular Weight380.55 g/mol
Exact Mass380.21
IUPAC Name1-N,3-N-ditert-butyl-5-(4-sulfanylbutoxy)benzene-1,3-dicarboxamide
SMILESCC(C)(C)NC(=O)c1cc(OCCCCS)cc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C20H32N2O3S/c1-19(2,3)21-17(23)14-11-15(18(24)22-20(4,5)6)13-16(12-14)25-9-7-8-10-26/h11-13,26H,7-10H2,1-6H3,(H,21,23)(H,22,24)
InChIKeyDTRLILIILDMFIK-UHFFFAOYSA-N
XLogP3.83
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-ditert-butyl-5-(4-sulfanylbutoxy)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-ditert-butyl-5-(4-sulfanylbutoxy)benzene-1,3-dicarboxamide (CID 102288369) is 1-N,3-N-ditert-butyl-5-(4-sulfanylbutoxy)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-ditert-butyl-5-(4-sulfanylbutoxy)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-ditert-butyl-5-(4-sulfanylbutoxy)benzene-1,3-dicarboxamide is CC(C)(C)NC(=O)c1cc(OCCCCS)cc(C(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-N,3-N-ditert-butyl-5-(4-sulfanylbutoxy)benzene-1,3-dicarboxamide?
The InChIKey is DTRLILIILDMFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S/c1-19(2,3)21-17(23)14-11-15(18(24)22-20(4,5)6)13-16(12-14)25-9-7-8-10-26/h11-13,26H,7-10H2,1-6H3,(H,21,23)(H,22,24).
What are the key properties of 1-N,3-N-ditert-butyl-5-(4-sulfanylbutoxy)benzene-1,3-dicarboxamide?
1-N,3-N-ditert-butyl-5-(4-sulfanylbutoxy)benzene-1,3-dicarboxamide has a molecular weight of 380.55 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-ditert-butyl-5-(4-sulfanylbutoxy)benzene-1,3-dicarboxamide is sourced from PubChem (CID 102288369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).