[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone

C23H27ClFN3O4S — CID 55929411

IUPAC[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone
SMILESO=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H27ClFN3O4S/c24-19-4-2-18(3-5-19)17-26-8-1-9-27(11-10-26)23(29)21-16-20(6-7-22(21)25)33(30,31)28-12-14-32-15-13-28/h2-7,16H,1,8-15,17H2
InChIKeyCVERIKWDBNAWHP-UHFFFAOYSA-N
MW496.00 g/mol
LogP2.85
Rot. Bonds5

About [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone

[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 55929411) has the molecular formula C23H27ClFN3O4S and a molecular weight of 496.00 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID55929411
Molecular FormulaC23H27ClFN3O4S
Molecular Weight496.00 g/mol
Exact Mass495.14
IUPAC Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone
SMILESO=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H27ClFN3O4S/c24-19-4-2-18(3-5-19)17-26-8-1-9-27(11-10-26)23(29)21-16-20(6-7-22(21)25)33(30,31)28-12-14-32-15-13-28/h2-7,16H,1,8-15,17H2
InChIKeyCVERIKWDBNAWHP-UHFFFAOYSA-N
XLogP2.85
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.00
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[4-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 32651804
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55644383
[4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 26173836
(4-morpholin-4-ylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 26467896
2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361
(2,5-difluorophenyl)-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]methanone
CID 55964769
N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55474602
N-(1-benzylpiperidin-4-yl)-2-fluoro-5-morpholin-4-ylsulfonyl-N-phenylbenzamide
CID 3352580
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
CID 55685393
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991746
(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70724703
(5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 37015958

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone (CID 55929411) is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone is O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is CVERIKWDBNAWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O4S/c24-19-4-2-18(3-5-19)17-26-8-1-9-27(11-10-26)23(29)21-16-20(6-7-22(21)25)33(30,31)28-12-14-32-15-13-28/h2-7,16H,1,8-15,17H2.
What are the key properties of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone?
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 496.00 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 55929411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).