N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide

C21H27N3O4S2 — CID 110199734

IUPACN-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(S(=O)(=O)c2cccs2)CCCC(C(=O)NCc2ccccc2)CCN1
InChIInChI=1S/C21H27N3O4S2/c25-19-11-14-24(30(27,28)20-9-5-15-29-20)13-4-8-18(10-12-22-19)21(26)23-16-17-6-2-1-3-7-17/h1-3,5-7,9,15,18H,4,8,10-14,16H2,(H,22,25)(H,23,26)
InChIKeyRMSFLTJJWMTKMT-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.36
Rot. Bonds5

About N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide

N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199734) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199734
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(S(=O)(=O)c2cccs2)CCCC(C(=O)NCc2ccccc2)CCN1
InChIInChI=1S/C21H27N3O4S2/c25-19-11-14-24(30(27,28)20-9-5-15-29-20)13-4-8-18(10-12-22-19)21(26)23-16-17-6-2-1-3-7-17/h1-3,5-7,9,15,18H,4,8,10-14,16H2,(H,22,25)(H,23,26)
InChIKeyRMSFLTJJWMTKMT-UHFFFAOYSA-N
XLogP2.36
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199763
1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199882
1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199768
(3R)-N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7410118
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199889
(3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 35615339
(3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 41059893
N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810492
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-3-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199888
1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199905
1-thiophen-2-ylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133210632
N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199669

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide (CID 110199734) is N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide is O=C1CCN(S(=O)(=O)c2cccs2)CCCC(C(=O)NCc2ccccc2)CCN1.
What is the InChIKey of N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is RMSFLTJJWMTKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c25-19-11-14-24(30(27,28)20-9-5-15-29-20)13-4-8-18(10-12-22-19)21(26)23-16-17-6-2-1-3-7-17/h1-3,5-7,9,15,18H,4,8,10-14,16H2,(H,22,25)(H,23,26).
What are the key properties of N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide?
N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).