1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane

C21H28N4O4S2 — CID 16567822

IUPAC1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)cc1
InChIInChI=1S/C21H28N4O4S2/c1-18-5-7-19(8-6-18)30(26,27)25-14-4-11-23(15-16-25)21-10-9-20(17-22-21)31(28,29)24-12-2-3-13-24/h5-10,17H,2-4,11-16H2,1H3
InChIKeyHFPFMUJMCWCSHP-UHFFFAOYSA-N
MW464.61 g/mol
LogP2.08
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane

1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane (PubChem CID 16567822) has the molecular formula C21H28N4O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
PubChem CID16567822
Molecular FormulaC21H28N4O4S2
Molecular Weight464.61 g/mol
Exact Mass464.16
IUPAC Name1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)cc1
InChIInChI=1S/C21H28N4O4S2/c1-18-5-7-19(8-6-18)30(26,27)25-14-4-11-23(15-16-25)21-10-9-20(17-22-21)31(28,29)24-12-2-3-13-24/h5-10,17H,2-4,11-16H2,1H3
InChIKeyHFPFMUJMCWCSHP-UHFFFAOYSA-N
XLogP2.08
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane
CID 16797151
1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane
CID 24606772
(4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
CID 60505605
1-propyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
CID 133322500
1-[4-(5-piperidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethanone
CID 3000054
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 7509881
N-[(4-methylphenyl)methyl]-1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperidine-4-carboxamide
CID 133356293
cyclopentyl-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
CID 36727474
1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane
CID 136514751
(2R)-1-[4-(5-piperidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]propan-2-ol
CID 133486332
N-propan-2-yl-2-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide
CID 55370178

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane (CID 16567822) is 1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane?
The InChIKey is HFPFMUJMCWCSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S2/c1-18-5-7-19(8-6-18)30(26,27)25-14-4-11-23(15-16-25)21-10-9-20(17-22-21)31(28,29)24-12-2-3-13-24/h5-10,17H,2-4,11-16H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane?
1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane has a molecular weight of 464.61 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 16567822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).