N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide

C15H22FN3O3S — CID 30886387

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCc1ccc(CNC(=O)N2CCCN(S(C)(=O)=O)CC2)cc1F
InChIInChI=1S/C15H22FN3O3S/c1-12-4-5-13(10-14(12)16)11-17-15(20)18-6-3-7-19(9-8-18)23(2,21)22/h4-5,10H,3,6-9,11H2,1-2H3,(H,17,20)
InChIKeyAWTZVSMKZTYPLT-UHFFFAOYSA-N
MW343.42 g/mol
LogP1.31
Rot. Bonds3

About N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide

N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 30886387) has the molecular formula C15H22FN3O3S and a molecular weight of 343.42 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
PubChem CID30886387
Molecular FormulaC15H22FN3O3S
Molecular Weight343.42 g/mol
Exact Mass343.14
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCc1ccc(CNC(=O)N2CCCN(S(C)(=O)=O)CC2)cc1F
InChIInChI=1S/C15H22FN3O3S/c1-12-4-5-13(10-14(12)16)11-17-15(20)18-6-3-7-19(9-8-18)23(2,21)22/h4-5,10H,3,6-9,11H2,1-2H3,(H,17,20)
InChIKeyAWTZVSMKZTYPLT-UHFFFAOYSA-N
XLogP1.31
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide
CID 30886315
N-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 139005364
4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide
CID 38951767
N-[(3-fluoro-4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 41444161
N-[(6-methyl-3-pyridinyl)methyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 51084629
N-[2-(4-fluorophenyl)ethyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108902217
N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 23849761
N-[(5-fluoro-1H-indol-2-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 121495859
4-methylsulfonyl-N-(quinolin-6-ylmethyl)piperazine-1-carboxamide
CID 136538713
N-[(1-benzylpyrazol-4-yl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 87007514
N-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 110749479
4-(4-fluoro-3-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811977

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide (CID 30886387) is N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide is Cc1ccc(CNC(=O)N2CCCN(S(C)(=O)=O)CC2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is AWTZVSMKZTYPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O3S/c1-12-4-5-13(10-14(12)16)11-17-15(20)18-6-3-7-19(9-8-18)23(2,21)22/h4-5,10H,3,6-9,11H2,1-2H3,(H,17,20).
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 343.42 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 30886387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).