formic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one

C21H31N5O5S — CID 171317559

IUPACformic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one
SMILESCn1cnc(S(=O)(=O)N2CCCCNC(=O)CC(c3ccccc3)NCCC2)c1.O=CO
InChIInChI=1S/C20H29N5O3S.CH2O2/c1-24-15-20(23-16-24)29(27,28)25-12-6-5-10-22-19(26)14-18(21-11-7-13-25)17-8-3-2-4-9-17;2-1-3/h2-4,8-9,15-16,18,21H,5-7,10-14H2,1H3,(H,22,26);1H,(H,2,3)
InChIKeyNOLRDQQCGMIUNL-UHFFFAOYSA-N
MW465.58 g/mol
LogP1.13
Rot. Bonds3

About formic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one

formic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one (PubChem CID 171317559) has the molecular formula C21H31N5O5S and a molecular weight of 465.58 g/mol. Its IUPAC name is formic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one.

Molecular Properties

Compound Nameformic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one
PubChem CID171317559
Molecular FormulaC21H31N5O5S
Molecular Weight465.58 g/mol
Exact Mass465.20
IUPAC Nameformic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one
SMILESCn1cnc(S(=O)(=O)N2CCCCNC(=O)CC(c3ccccc3)NCCC2)c1.O=CO
InChIInChI=1S/C20H29N5O3S.CH2O2/c1-24-15-20(23-16-24)29(27,28)25-12-6-5-10-22-19(26)14-18(21-11-7-13-25)17-8-3-2-4-9-17;2-1-3/h2-4,8-9,15-16,18,21H,5-7,10-14H2,1H3,(H,22,26);1H,(H,2,3)
InChIKeyNOLRDQQCGMIUNL-UHFFFAOYSA-N
XLogP1.13
TPSA133.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-1,5-diazecan-2-one
CID 101358017
9-(2-methylpropanoyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163307610
1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199965
4-phenyl-1,5-diazocan-2-one
CID 13048236
5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199981
2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one
CID 163317448
9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one
CID 162638422
1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201989
1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199977
1-(1-methylimidazol-4-yl)sulfonylpiperazine
CID 20735186
1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201995
1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one
CID 163311645

Frequently Asked Questions

What is the IUPAC name of formic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one?
The IUPAC name of formic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one (CID 171317559) is formic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one.
What is the SMILES notation for formic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one?
The canonical SMILES for formic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one is Cn1cnc(S(=O)(=O)N2CCCCNC(=O)CC(c3ccccc3)NCCC2)c1.O=CO.
What is the InChIKey of formic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one?
The InChIKey is NOLRDQQCGMIUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S.CH2O2/c1-24-15-20(23-16-24)29(27,28)25-12-6-5-10-22-19(26)14-18(21-11-7-13-25)17-8-3-2-4-9-17;2-1-3/h2-4,8-9,15-16,18,21H,5-7,10-14H2,1H3,(H,22,26);1H,(H,2,3).
What are the key properties of formic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one?
formic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one has a molecular weight of 465.58 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one is sourced from PubChem (CID 171317559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).