1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide

C26H34N4O5S — CID 110199911

IUPAC1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCC(C(=O)Nc2ccc(N3CCOCC3)cc2)CCN1
InChIInChI=1S/C26H34N4O5S/c31-25-13-16-30(36(33,34)24-6-2-1-3-7-24)15-4-5-21(12-14-27-25)26(32)28-22-8-10-23(11-9-22)29-17-19-35-20-18-29/h1-3,6-11,21H,4-5,12-20H2,(H,27,31)(H,28,32)
InChIKeyICCBUCHCRCJSAE-UHFFFAOYSA-N
MW514.65 g/mol
LogP2.46
Rot. Bonds5

About 1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide

1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199911) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199911
Molecular FormulaC26H34N4O5S
Molecular Weight514.65 g/mol
Exact Mass514.22
IUPAC Name1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCC(C(=O)Nc2ccc(N3CCOCC3)cc2)CCN1
InChIInChI=1S/C26H34N4O5S/c31-25-13-16-30(36(33,34)24-6-2-1-3-7-24)15-4-5-21(12-14-27-25)26(32)28-22-8-10-23(11-9-22)29-17-19-35-20-18-29/h1-3,6-11,21H,4-5,12-20H2,(H,27,31)(H,28,32)
InChIKeyICCBUCHCRCJSAE-UHFFFAOYSA-N
XLogP2.46
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199920
5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
CID 110199908
N-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152446
N-(4-morpholin-4-ylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 30885894
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)piperidine-3-carboxamide
CID 100525168
1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199882
1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199905
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199889
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
N-(4-piperidin-1-ylsulfonylphenyl)oxane-4-carboxamide
CID 31962865
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-3-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199888
(3S)-1-(benzenesulfonyl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100660568

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110199911) is 1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide is O=C1CCN(S(=O)(=O)c2ccccc2)CCCC(C(=O)Nc2ccc(N3CCOCC3)cc2)CCN1.
What is the InChIKey of 1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is ICCBUCHCRCJSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5S/c31-25-13-16-30(36(33,34)24-6-2-1-3-7-24)15-4-5-21(12-14-27-25)26(32)28-22-8-10-23(11-9-22)29-17-19-35-20-18-29/h1-3,6-11,21H,4-5,12-20H2,(H,27,31)(H,28,32).
What are the key properties of 1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide?
1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 514.65 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).