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

C17H23N5O5S2 — CID 86266972

IUPACN-[4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1
InChIInChI=1S/C17H23N5O5S2/c1-14(23)19-15-4-6-16(7-5-15)28(24,25)21-8-3-9-22(11-10-21)29(26,27)17-12-18-20(2)13-17/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,23)
InChIKeyAALAXXWHKRWHFY-UHFFFAOYSA-N
MW441.54 g/mol
LogP0.46
Rot. Bonds5

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

N-[4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide (PubChem CID 86266972) has the molecular formula C17H23N5O5S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-[4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
PubChem CID86266972
Molecular FormulaC17H23N5O5S2
Molecular Weight441.54 g/mol
Exact Mass441.11
IUPAC NameN-[4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1
InChIInChI=1S/C17H23N5O5S2/c1-14(23)19-15-4-6-16(7-5-15)28(24,25)21-8-3-9-22(11-10-21)29(26,27)17-12-18-20(2)13-17/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,23)
InChIKeyAALAXXWHKRWHFY-UHFFFAOYSA-N
XLogP0.46
TPSA121.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}sulfonyl)phenyl]acetamide
CID 4318633
N-(3-piperidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 4879018
N-{4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfamoyl]phenyl}acetamide
CID 7762538
N-{4-[(ethylamino)sulfonyl]phenyl}-2-{4-nitro-1H-pyrazol-1-yl}acetamide
CID 1223420
N-[4-(1H-pyrazol-1-ylsulfonyl)phenyl]acetamide
CID 5142381
N-[4-[(1-ethylpyrazol-4-yl)methyl-methylsulfamoyl]phenyl]acetamide
CID 22204152
N-[4-[ethyl-[(1-methylpyrazol-4-yl)methyl]sulfamoyl]phenyl]-2,2-dimethylpropanamide
CID 47083103
N-[4-[ethyl-[(1-methylpyrazol-4-yl)methyl]sulfamoyl]phenyl]acetamide
CID 47812992
2-(4-acetamidopyrazol-1-yl)-N-(4-methylsulfanylphenyl)acetamide
CID 72139165
N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]butanamide
CID 75370027
1-ethyl-N-(4-sulfamoylphenyl)-1H-pyrazole-3-carboxamide
CID 19578872
Tert-butyl 4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 2815540

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide (CID 86266972) is N-[4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1.
What is the InChIKey of N-[4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide?
The InChIKey is AALAXXWHKRWHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O5S2/c1-14(23)19-15-4-6-16(7-5-15)28(24,25)21-8-3-9-22(11-10-21)29(26,27)17-12-18-20(2)13-17/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,23).
What are the key properties of N-[4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide?
N-[4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide has a molecular weight of 441.54 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 86266972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).