[3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone

C20H26N4O6S2 — CID 24735652

IUPAC[3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)c3cc(S(C)(=O)=O)cc(S(C)(=O)=O)c3)CC2)nn1C
InChIInChI=1S/C20H26N4O6S2/c1-14-10-18(21-22(14)2)20(26)24-7-5-6-23(8-9-24)19(25)15-11-16(31(3,27)28)13-17(12-15)32(4,29)30/h10-13H,5-9H2,1-4H3
InChIKeyFKWHDZPGPSWNBC-UHFFFAOYSA-N
MW482.58 g/mol
LogP0.52
Rot. Bonds4

About [3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone

[3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 24735652) has the molecular formula C20H26N4O6S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is [3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID24735652
Molecular FormulaC20H26N4O6S2
Molecular Weight482.58 g/mol
Exact Mass482.13
IUPAC Name[3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)c3cc(S(C)(=O)=O)cc(S(C)(=O)=O)c3)CC2)nn1C
InChIInChI=1S/C20H26N4O6S2/c1-14-10-18(21-22(14)2)20(26)24-7-5-6-23(8-9-24)19(25)15-11-16(31(3,27)28)13-17(12-15)32(4,29)30/h10-13H,5-9H2,1-4H3
InChIKeyFKWHDZPGPSWNBC-UHFFFAOYSA-N
XLogP0.52
TPSA126.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 24735652) is [3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone is Cc1cc(C(=O)N2CCCN(C(=O)c3cc(S(C)(=O)=O)cc(S(C)(=O)=O)c3)CC2)nn1C.
What is the InChIKey of [3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is FKWHDZPGPSWNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6S2/c1-14-10-18(21-22(14)2)20(26)24-7-5-6-23(8-9-24)19(25)15-11-16(31(3,27)28)13-17(12-15)32(4,29)30/h10-13H,5-9H2,1-4H3.
What are the key properties of [3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
[3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 482.58 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 24735652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).