3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide

C22H30FN5O3S — CID 124946148

IUPAC3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide
SMILESCN([C@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)CC1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C22H30FN5O3S/c1-26(32(29,30)21-6-2-4-18(23)16-21)20-5-3-10-27(11-8-20)17-19-7-9-24-22(25-19)28-12-14-31-15-13-28/h2,4,6-7,9,16,20H,3,5,8,10-15,17H2,1H3/t20-/m0/s1
InChIKeyBWEOCABTTCQUQU-FQEVSTJZSA-N
MW463.58 g/mol
LogP2.13
Rot. Bonds6

About 3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide

3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide (PubChem CID 124946148) has the molecular formula C22H30FN5O3S and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide
PubChem CID124946148
Molecular FormulaC22H30FN5O3S
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide
SMILESCN([C@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)CC1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C22H30FN5O3S/c1-26(32(29,30)21-6-2-4-18(23)16-21)20-5-3-10-27(11-8-20)17-19-7-9-24-22(25-19)28-12-14-31-15-13-28/h2,4,6-7,9,16,20H,3,5,8,10-15,17H2,1H3/t20-/m0/s1
InChIKeyBWEOCABTTCQUQU-FQEVSTJZSA-N
XLogP2.13
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide (CID 124946148) is 3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide is CN([C@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)CC1)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide?
The InChIKey is BWEOCABTTCQUQU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30FN5O3S/c1-26(32(29,30)21-6-2-4-18(23)16-21)20-5-3-10-27(11-8-20)17-19-7-9-24-22(25-19)28-12-14-31-15-13-28/h2,4,6-7,9,16,20H,3,5,8,10-15,17H2,1H3/t20-/m0/s1.
What are the key properties of 3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide?
3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide has a molecular weight of 463.58 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide is sourced from PubChem (CID 124946148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).