1-[4-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

C14H24F2N2O3S — CID 146105125

IUPAC1-[4-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(S(=O)(=O)C[C@@H]2C[C@H]2C(F)F)CC1
InChIInChI=1S/C14H24F2N2O3S/c1-10(2)14(19)17-4-3-5-18(7-6-17)22(20,21)9-11-8-12(11)13(15)16/h10-13H,3-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyVGJZVAMGYGPCTL-NWDGAFQWSA-N
MW338.42 g/mol
LogP1.41
Rot. Bonds5

About 1-[4-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

1-[4-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 146105125) has the molecular formula C14H24F2N2O3S and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-[4-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID146105125
Molecular FormulaC14H24F2N2O3S
Molecular Weight338.42 g/mol
Exact Mass338.15
IUPAC Name1-[4-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(S(=O)(=O)C[C@@H]2C[C@H]2C(F)F)CC1
InChIInChI=1S/C14H24F2N2O3S/c1-10(2)14(19)17-4-3-5-18(7-6-17)22(20,21)9-11-8-12(11)13(15)16/h10-13H,3-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyVGJZVAMGYGPCTL-NWDGAFQWSA-N
XLogP1.41
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 146105125) is 1-[4-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCN(S(=O)(=O)C[C@@H]2C[C@H]2C(F)F)CC1.
What is the InChIKey of 1-[4-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is VGJZVAMGYGPCTL-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H24F2N2O3S/c1-10(2)14(19)17-4-3-5-18(7-6-17)22(20,21)9-11-8-12(11)13(15)16/h10-13H,3-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 1-[4-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 338.42 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 146105125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).