8-(benzenesulfonyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one

C21H31N5O3S — CID 110200921

IUPAC8-(benzenesulfonyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
SMILESCCn1cc(CN2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)c(C)n1
InChIInChI=1S/C21H31N5O3S/c1-3-25-17-19(18(2)23-25)16-24-12-7-13-26(14-10-21(27)22-11-15-24)30(28,29)20-8-5-4-6-9-20/h4-6,8-9,17H,3,7,10-16H2,1-2H3,(H,22,27)
InChIKeyCCZORQIXHNHOSB-UHFFFAOYSA-N
MW433.58 g/mol
LogP1.61
Rot. Bonds5

About 8-(benzenesulfonyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one

8-(benzenesulfonyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one (PubChem CID 110200921) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
PubChem CID110200921
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Name8-(benzenesulfonyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
SMILESCCn1cc(CN2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)c(C)n1
InChIInChI=1S/C21H31N5O3S/c1-3-25-17-19(18(2)23-25)16-24-12-7-13-26(14-10-21(27)22-11-15-24)30(28,29)20-8-5-4-6-9-20/h4-6,8-9,17H,3,7,10-16H2,1-2H3,(H,22,27)
InChIKeyCCZORQIXHNHOSB-UHFFFAOYSA-N
XLogP1.61
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
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N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
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1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(phenylsulfonyl)piperazine
CID 6489214
1-[(4-methylphenyl)sulfonyl]-4-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperazine
CID 6499824
1-(4-(phenylsulfonyl)piperazin-1-yl)-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propan-1-one
CID 6499825
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 24818184
2-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 6499852
N-[2-(azepan-1-yl)-2-phenylethyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 16674161
N-[4-[(1-ethylpyrazol-4-yl)methyl-methylsulfamoyl]phenyl]acetamide
CID 22204152
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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(benzenesulfonyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one (CID 110200921) is 8-(benzenesulfonyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(benzenesulfonyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(benzenesulfonyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one is CCn1cc(CN2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)c(C)n1.
What is the InChIKey of 8-(benzenesulfonyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The InChIKey is CCZORQIXHNHOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-3-25-17-19(18(2)23-25)16-24-12-7-13-26(14-10-21(27)22-11-15-24)30(28,29)20-8-5-4-6-9-20/h4-6,8-9,17H,3,7,10-16H2,1-2H3,(H,22,27).
What are the key properties of 8-(benzenesulfonyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
8-(benzenesulfonyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one has a molecular weight of 433.58 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110200921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).