N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide

C19H27F2N3O4S — CID 164639778

IUPACN-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCC(=O)N(CCCN1CCOCC1)[C@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H27F2N3O4S/c1-15(25)24(7-2-6-22-9-11-28-12-10-22)16-5-8-23(14-16)29(26,27)17-3-4-18(20)19(21)13-17/h3-4,13,16H,2,5-12,14H2,1H3/t16-/m0/s1
InChIKeyYLSNOAPAXWDUHA-INIZCTEOSA-N
MW431.51 g/mol
LogP1.30
Rot. Bonds7

About N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide

N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 164639778) has the molecular formula C19H27F2N3O4S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID164639778
Molecular FormulaC19H27F2N3O4S
Molecular Weight431.51 g/mol
Exact Mass431.17
IUPAC NameN-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCC(=O)N(CCCN1CCOCC1)[C@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H27F2N3O4S/c1-15(25)24(7-2-6-22-9-11-28-12-10-22)16-5-8-23(14-16)29(26,27)17-3-4-18(20)19(21)13-17/h3-4,13,16H,2,5-12,14H2,1H3/t16-/m0/s1
InChIKeyYLSNOAPAXWDUHA-INIZCTEOSA-N
XLogP1.30
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 164639778) is N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide is CC(=O)N(CCCN1CCOCC1)[C@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is YLSNOAPAXWDUHA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27F2N3O4S/c1-15(25)24(7-2-6-22-9-11-28-12-10-22)16-5-8-23(14-16)29(26,27)17-3-4-18(20)19(21)13-17/h3-4,13,16H,2,5-12,14H2,1H3/t16-/m0/s1.
What are the key properties of N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 431.51 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 164639778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).