(2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone

C16H21FN2O3S — CID 136546158

IUPAC(2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCC1(S(=O)(=O)N2CCCN(C(=O)c3ccccc3F)CC2)CC1
InChIInChI=1S/C16H21FN2O3S/c1-16(7-8-16)23(21,22)19-10-4-9-18(11-12-19)15(20)13-5-2-3-6-14(13)17/h2-3,5-6H,4,7-12H2,1H3
InChIKeyZHFVHTZXGBKPNO-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.86
Rot. Bonds3

About (2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone

(2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 136546158) has the molecular formula C16H21FN2O3S and a molecular weight of 340.42 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID136546158
Molecular FormulaC16H21FN2O3S
Molecular Weight340.42 g/mol
Exact Mass340.13
IUPAC Name(2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCC1(S(=O)(=O)N2CCCN(C(=O)c3ccccc3F)CC2)CC1
InChIInChI=1S/C16H21FN2O3S/c1-16(7-8-16)23(21,22)19-10-4-9-18(11-12-19)15(20)13-5-2-3-6-14(13)17/h2-3,5-6H,4,7-12H2,1H3
InChIKeyZHFVHTZXGBKPNO-UHFFFAOYSA-N
XLogP1.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone
CID 110798349
[4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 71864041
[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78873668
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
(2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 78849520
N-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide
CID 78858133
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
(2-fluorophenyl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4816855
cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849804
(4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850149

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 136546158) is (2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone is CC1(S(=O)(=O)N2CCCN(C(=O)c3ccccc3F)CC2)CC1.
What is the InChIKey of (2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is ZHFVHTZXGBKPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3S/c1-16(7-8-16)23(21,22)19-10-4-9-18(11-12-19)15(20)13-5-2-3-6-14(13)17/h2-3,5-6H,4,7-12H2,1H3.
What are the key properties of (2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone?
(2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 340.42 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 136546158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).