N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide

C23H33FN2O6S — CID 134558234

IUPACN-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide
SMILESCC[C@@](O)(CNS(=O)(=O)CCCCC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C23H33FN2O6S/c1-2-23(29,18-9-10-19(24)20(13-18)32-14-16-6-7-16)15-25-33(30,31)12-4-3-5-17-8-11-21(27)26-22(17)28/h9-10,13,16-17,25,29H,2-8,11-12,14-15H2,1H3,(H,26,27,28)/t17?,23-/m1/s1
InChIKeyYACXFEBXACGOFA-IRCUZVAFSA-N
MW484.59 g/mol
LogP2.35
Rot. Bonds13

About N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide

N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide (PubChem CID 134558234) has the molecular formula C23H33FN2O6S and a molecular weight of 484.59 g/mol. Its IUPAC name is N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide
PubChem CID134558234
Molecular FormulaC23H33FN2O6S
Molecular Weight484.59 g/mol
Exact Mass484.20
IUPAC NameN-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide
SMILESCC[C@@](O)(CNS(=O)(=O)CCCCC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C23H33FN2O6S/c1-2-23(29,18-9-10-19(24)20(13-18)32-14-16-6-7-16)15-25-33(30,31)12-4-3-5-17-8-11-21(27)26-22(17)28/h9-10,13,16-17,25,29H,2-8,11-12,14-15H2,1H3,(H,26,27,28)/t17?,23-/m1/s1
InChIKeyYACXFEBXACGOFA-IRCUZVAFSA-N
XLogP2.35
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide?
The IUPAC name of N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide (CID 134558234) is N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide.
What is the SMILES notation for N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide?
The canonical SMILES for N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide is CC[C@@](O)(CNS(=O)(=O)CCCCC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide?
The InChIKey is YACXFEBXACGOFA-IRCUZVAFSA-N. The full InChI is InChI=1S/C23H33FN2O6S/c1-2-23(29,18-9-10-19(24)20(13-18)32-14-16-6-7-16)15-25-33(30,31)12-4-3-5-17-8-11-21(27)26-22(17)28/h9-10,13,16-17,25,29H,2-8,11-12,14-15H2,1H3,(H,26,27,28)/t17?,23-/m1/s1.
What are the key properties of N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide?
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide has a molecular weight of 484.59 g/mol, XLogP of 2.35, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide is sourced from PubChem (CID 134558234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).