4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide

C24H31FN4O4S — CID 55473304

IUPAC4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1ccccc1CN1CCOCC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H31FN4O4S/c25-22-6-8-23(9-7-22)34(31,32)29-11-3-10-28(12-13-29)24(30)26-18-20-4-1-2-5-21(20)19-27-14-16-33-17-15-27/h1-2,4-9H,3,10-19H2,(H,26,30)
InChIKeyVJUIECZUPCNIKG-UHFFFAOYSA-N
MW490.60 g/mol
LogP2.26
Rot. Bonds6

About 4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide

4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 55473304) has the molecular formula C24H31FN4O4S and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
PubChem CID55473304
Molecular FormulaC24H31FN4O4S
Molecular Weight490.60 g/mol
Exact Mass490.21
IUPAC Name4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1ccccc1CN1CCOCC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H31FN4O4S/c25-22-6-8-23(9-7-22)34(31,32)29-11-3-10-28(12-13-29)24(30)26-18-20-4-1-2-5-21(20)19-27-14-16-33-17-15-27/h1-2,4-9H,3,10-19H2,(H,26,30)
InChIKeyVJUIECZUPCNIKG-UHFFFAOYSA-N
XLogP2.26
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 27535125
4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 33253838
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 18208683
(3R)-1-(4-chlorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 32888239
4-(azepan-1-ylmethyl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-1-carboxamide
CID 55769235
N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 23767591
N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 23849761
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
CID 126477381
N,4-bis[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534923
N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 27517460
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
(2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone
CID 40927616

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide (CID 55473304) is 4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide is O=C(NCc1ccccc1CN1CCOCC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is VJUIECZUPCNIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O4S/c25-22-6-8-23(9-7-22)34(31,32)29-11-3-10-28(12-13-29)24(30)26-18-20-4-1-2-5-21(20)19-27-14-16-33-17-15-27/h1-2,4-9H,3,10-19H2,(H,26,30).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 55473304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).