N-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide

C20H25N3O5S2 — CID 4690747

IUPACN-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCCN(c3ccc(S(C)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C20H25N3O5S2/c1-16(24)21-17-4-8-20(9-5-17)30(27,28)23-13-3-12-22(14-15-23)18-6-10-19(11-7-18)29(2,25)26/h4-11H,3,12-15H2,1-2H3,(H,21,24)
InChIKeySHFIXCXJSGVYAA-UHFFFAOYSA-N
MW451.57 g/mol
LogP1.95
Rot. Bonds5

About N-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide

N-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide (PubChem CID 4690747) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
PubChem CID4690747
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC NameN-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCCN(c3ccc(S(C)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C20H25N3O5S2/c1-16(24)21-17-4-8-20(9-5-17)30(27,28)23-13-3-12-22(14-15-23)18-6-10-19(11-7-18)29(2,25)26/h4-11H,3,12-15H2,1-2H3,(H,21,24)
InChIKeySHFIXCXJSGVYAA-UHFFFAOYSA-N
XLogP1.95
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide
CID 3573154
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[4-[4-(6-pyrrolidin-1-ylpyridazin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 71807528
(2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41157437
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 16645607
N-[4-[(4-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]acetamide
CID 1108171
N-[4-(4-methylpiperidin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9033710
N-[4-[4-(methylamino)piperidin-1-yl]sulfonylphenyl]acetamide
CID 60819644
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide (CID 4690747) is N-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(c3ccc(S(C)(=O)=O)cc3)CC2)cc1.
What is the InChIKey of N-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide?
The InChIKey is SHFIXCXJSGVYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-16(24)21-17-4-8-20(9-5-17)30(27,28)23-13-3-12-22(14-15-23)18-6-10-19(11-7-18)29(2,25)26/h4-11H,3,12-15H2,1-2H3,(H,21,24).
What are the key properties of N-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide?
N-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide has a molecular weight of 451.57 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 4690747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).