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

C19H21F2N3O3S — CID 27535125

IUPACN-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1ccccc1F)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21F2N3O3S/c20-16-6-8-17(9-7-16)28(26,27)24-11-3-10-23(12-13-24)19(25)22-14-15-4-1-2-5-18(15)21/h1-2,4-9H,3,10-14H2,(H,22,25)
InChIKeyPNVBQWSUKDBPFP-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.57
Rot. Bonds4

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

N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 27535125) has the molecular formula C19H21F2N3O3S and a molecular weight of 409.46 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
PubChem CID27535125
Molecular FormulaC19H21F2N3O3S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC NameN-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1ccccc1F)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21F2N3O3S/c20-16-6-8-17(9-7-16)28(26,27)24-11-3-10-23(12-13-24)19(25)22-14-15-4-1-2-5-18(15)21/h1-2,4-9H,3,10-14H2,(H,22,25)
InChIKeyPNVBQWSUKDBPFP-UHFFFAOYSA-N
XLogP2.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 55473304
N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 108897499
4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 33253838
N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 42000751
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
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
3-(2-fluorophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 55737007
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 4213467
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide (CID 27535125) is N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide is O=C(NCc1ccccc1F)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is PNVBQWSUKDBPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3S/c20-16-6-8-17(9-7-16)28(26,27)24-11-3-10-23(12-13-24)19(25)22-14-15-4-1-2-5-18(15)21/h1-2,4-9H,3,10-14H2,(H,22,25).
What are the key properties of N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 409.46 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 27535125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).