4-cyclopentylsulfonyl-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide

C21H30F2N2O4S — CID 59009078

IUPAC4-cyclopentylsulfonyl-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide
SMILESO=C(CCCS(=O)(=O)C1CCCC1)NC[C@H]1CN(Cc2ccc(F)c(F)c2)CCO1
InChIInChI=1S/C21H30F2N2O4S/c22-19-8-7-16(12-20(19)23)14-25-9-10-29-17(15-25)13-24-21(26)6-3-11-30(27,28)18-4-1-2-5-18/h7-8,12,17-18H,1-6,9-11,13-15H2,(H,24,26)/t17-/m0/s1
InChIKeyWORAYFHJBVOTOJ-KRWDZBQOSA-N
MW444.54 g/mol
LogP2.42
Rot. Bonds9

About 4-cyclopentylsulfonyl-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide

4-cyclopentylsulfonyl-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide (PubChem CID 59009078) has the molecular formula C21H30F2N2O4S and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-cyclopentylsulfonyl-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide.

Molecular Properties

Compound Name4-cyclopentylsulfonyl-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide
PubChem CID59009078
Molecular FormulaC21H30F2N2O4S
Molecular Weight444.54 g/mol
Exact Mass444.19
IUPAC Name4-cyclopentylsulfonyl-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide
SMILESO=C(CCCS(=O)(=O)C1CCCC1)NC[C@H]1CN(Cc2ccc(F)c(F)c2)CCO1
InChIInChI=1S/C21H30F2N2O4S/c22-19-8-7-16(12-20(19)23)14-25-9-10-29-17(15-25)13-24-21(26)6-3-11-30(27,28)18-4-1-2-5-18/h7-8,12,17-18H,1-6,9-11,13-15H2,(H,24,26)/t17-/m0/s1
InChIKeyWORAYFHJBVOTOJ-KRWDZBQOSA-N
XLogP2.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylsulfonyl-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide?
The IUPAC name of 4-cyclopentylsulfonyl-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide (CID 59009078) is 4-cyclopentylsulfonyl-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide.
What is the SMILES notation for 4-cyclopentylsulfonyl-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide?
The canonical SMILES for 4-cyclopentylsulfonyl-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide is O=C(CCCS(=O)(=O)C1CCCC1)NC[C@H]1CN(Cc2ccc(F)c(F)c2)CCO1.
What is the InChIKey of 4-cyclopentylsulfonyl-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide?
The InChIKey is WORAYFHJBVOTOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30F2N2O4S/c22-19-8-7-16(12-20(19)23)14-25-9-10-29-17(15-25)13-24-21(26)6-3-11-30(27,28)18-4-1-2-5-18/h7-8,12,17-18H,1-6,9-11,13-15H2,(H,24,26)/t17-/m0/s1.
What are the key properties of 4-cyclopentylsulfonyl-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide?
4-cyclopentylsulfonyl-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide has a molecular weight of 444.54 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylsulfonyl-N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide is sourced from PubChem (CID 59009078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).