2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide

C29H47ClN2O5S — CID 20573967

IUPAC2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide
SMILESCCCCCCCCCCCCS(=O)(=O)CC(C)C(=O)NC(Cl)(C(=O)Nc1ccccc1)C(=O)C(C)(C)C
InChIInChI=1S/C29H47ClN2O5S/c1-6-7-8-9-10-11-12-13-14-18-21-38(36,37)22-23(2)25(33)32-29(30,26(34)28(3,4)5)27(35)31-24-19-16-15-17-20-24/h15-17,19-20,23H,6-14,18,21-22H2,1-5H3,(H,31,35)(H,32,33)
InChIKeyMOWSCCMSSNBDFO-UHFFFAOYSA-N
MW571.22 g/mol
LogP6.26
Rot. Bonds18

About 2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide

2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide (PubChem CID 20573967) has the molecular formula C29H47ClN2O5S and a molecular weight of 571.22 g/mol. Its IUPAC name is 2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide.

Molecular Properties

Compound Name2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide
PubChem CID20573967
Molecular FormulaC29H47ClN2O5S
Molecular Weight571.22 g/mol
Exact Mass570.29
IUPAC Name2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide
SMILESCCCCCCCCCCCCS(=O)(=O)CC(C)C(=O)NC(Cl)(C(=O)Nc1ccccc1)C(=O)C(C)(C)C
InChIInChI=1S/C29H47ClN2O5S/c1-6-7-8-9-10-11-12-13-14-18-21-38(36,37)22-23(2)25(33)32-29(30,26(34)28(3,4)5)27(35)31-24-19-16-15-17-20-24/h15-17,19-20,23H,6-14,18,21-22H2,1-5H3,(H,31,35)(H,32,33)
InChIKeyMOWSCCMSSNBDFO-UHFFFAOYSA-N
XLogP6.26
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.22
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide?
The IUPAC name of 2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide (CID 20573967) is 2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide.
What is the SMILES notation for 2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide?
The canonical SMILES for 2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide is CCCCCCCCCCCCS(=O)(=O)CC(C)C(=O)NC(Cl)(C(=O)Nc1ccccc1)C(=O)C(C)(C)C.
What is the InChIKey of 2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide?
The InChIKey is MOWSCCMSSNBDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47ClN2O5S/c1-6-7-8-9-10-11-12-13-14-18-21-38(36,37)22-23(2)25(33)32-29(30,26(34)28(3,4)5)27(35)31-24-19-16-15-17-20-24/h15-17,19-20,23H,6-14,18,21-22H2,1-5H3,(H,31,35)(H,32,33).
What are the key properties of 2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide?
2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide has a molecular weight of 571.22 g/mol, XLogP of 6.26, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-4,4-dimethyl-3-oxo-N-phenylpentanamide is sourced from PubChem (CID 20573967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).