N-[2-(hexanoylsulfamoyl)phenyl]-3,3-dimethyl-2,4-bis(phenylmethoxy)butanamide

C32H40N2O6S — CID 139801057

IUPACN-[2-(hexanoylsulfamoyl)phenyl]-3,3-dimethyl-2,4-bis(phenylmethoxy)butanamide
SMILESCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)C(OCc1ccccc1)C(C)(C)COCc1ccccc1
InChIInChI=1S/C32H40N2O6S/c1-4-5-8-21-29(35)34-41(37,38)28-20-14-13-19-27(28)33-31(36)30(40-23-26-17-11-7-12-18-26)32(2,3)24-39-22-25-15-9-6-10-16-25/h6-7,9-20,30H,4-5,8,21-24H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyKMXSCXJQHGFHOM-UHFFFAOYSA-N
MW580.75 g/mol
LogP5.84
Rot. Bonds16

About N-[2-(hexanoylsulfamoyl)phenyl]-3,3-dimethyl-2,4-bis(phenylmethoxy)butanamide

N-[2-(hexanoylsulfamoyl)phenyl]-3,3-dimethyl-2,4-bis(phenylmethoxy)butanamide (PubChem CID 139801057) has the molecular formula C32H40N2O6S and a molecular weight of 580.75 g/mol. Its IUPAC name is N-[2-(hexanoylsulfamoyl)phenyl]-3,3-dimethyl-2,4-bis(phenylmethoxy)butanamide.

Molecular Properties

Compound NameN-[2-(hexanoylsulfamoyl)phenyl]-3,3-dimethyl-2,4-bis(phenylmethoxy)butanamide
PubChem CID139801057
Molecular FormulaC32H40N2O6S
Molecular Weight580.75 g/mol
Exact Mass580.26
IUPAC NameN-[2-(hexanoylsulfamoyl)phenyl]-3,3-dimethyl-2,4-bis(phenylmethoxy)butanamide
SMILESCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)C(OCc1ccccc1)C(C)(C)COCc1ccccc1
InChIInChI=1S/C32H40N2O6S/c1-4-5-8-21-29(35)34-41(37,38)28-20-14-13-19-27(28)33-31(36)30(40-23-26-17-11-7-12-18-26)32(2,3)24-39-22-25-15-9-6-10-16-25/h6-7,9-20,30H,4-5,8,21-24H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyKMXSCXJQHGFHOM-UHFFFAOYSA-N
XLogP5.84
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(hexanoylsulfamoyl)phenyl]-3,3-dimethyl-2,4-bis(phenylmethoxy)butanamide?
The IUPAC name of N-[2-(hexanoylsulfamoyl)phenyl]-3,3-dimethyl-2,4-bis(phenylmethoxy)butanamide (CID 139801057) is N-[2-(hexanoylsulfamoyl)phenyl]-3,3-dimethyl-2,4-bis(phenylmethoxy)butanamide.
What is the SMILES notation for N-[2-(hexanoylsulfamoyl)phenyl]-3,3-dimethyl-2,4-bis(phenylmethoxy)butanamide?
The canonical SMILES for N-[2-(hexanoylsulfamoyl)phenyl]-3,3-dimethyl-2,4-bis(phenylmethoxy)butanamide is CCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)C(OCc1ccccc1)C(C)(C)COCc1ccccc1.
What is the InChIKey of N-[2-(hexanoylsulfamoyl)phenyl]-3,3-dimethyl-2,4-bis(phenylmethoxy)butanamide?
The InChIKey is KMXSCXJQHGFHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O6S/c1-4-5-8-21-29(35)34-41(37,38)28-20-14-13-19-27(28)33-31(36)30(40-23-26-17-11-7-12-18-26)32(2,3)24-39-22-25-15-9-6-10-16-25/h6-7,9-20,30H,4-5,8,21-24H2,1-3H3,(H,33,36)(H,34,35).
What are the key properties of N-[2-(hexanoylsulfamoyl)phenyl]-3,3-dimethyl-2,4-bis(phenylmethoxy)butanamide?
N-[2-(hexanoylsulfamoyl)phenyl]-3,3-dimethyl-2,4-bis(phenylmethoxy)butanamide has a molecular weight of 580.75 g/mol, XLogP of 5.84, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hexanoylsulfamoyl)phenyl]-3,3-dimethyl-2,4-bis(phenylmethoxy)butanamide is sourced from PubChem (CID 139801057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).