1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one

C27H37N3O5S2 — CID 11663956

IUPAC1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(C(=O)CC)CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C27H37N3O5S2/c1-5-27(31)28-16-6-18-29(36(32,33)25-12-8-22(2)9-13-25)20-24(4)21-30(19-7-17-28)37(34,35)26-14-10-23(3)11-15-26/h8-15H,4-7,16-21H2,1-3H3
InChIKeySVNXIDMFEROXJB-UHFFFAOYSA-N
MW547.74 g/mol
LogP3.57
Rot. Bonds5

About 1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one

1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one (PubChem CID 11663956) has the molecular formula C27H37N3O5S2 and a molecular weight of 547.74 g/mol. Its IUPAC name is 1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one
PubChem CID11663956
Molecular FormulaC27H37N3O5S2
Molecular Weight547.74 g/mol
Exact Mass547.22
IUPAC Name1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(C(=O)CC)CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C27H37N3O5S2/c1-5-27(31)28-16-6-18-29(36(32,33)25-12-8-22(2)9-13-25)20-24(4)21-30(19-7-17-28)37(34,35)26-14-10-23(3)11-15-26/h8-15H,4-7,16-21H2,1-3H3
InChIKeySVNXIDMFEROXJB-UHFFFAOYSA-N
XLogP3.57
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.74
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 61060326
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
N-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide
CID 110811315
1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 127031827
1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone
CID 7355169
1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane
CID 18323613
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796548
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817
5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one
CID 61042486
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203

Frequently Asked Questions

What is the IUPAC name of 1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one?
The IUPAC name of 1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one (CID 11663956) is 1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one.
What is the SMILES notation for 1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one?
The canonical SMILES for 1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(C(=O)CC)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one?
The InChIKey is SVNXIDMFEROXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5S2/c1-5-27(31)28-16-6-18-29(36(32,33)25-12-8-22(2)9-13-25)20-24(4)21-30(19-7-17-28)37(34,35)26-14-10-23(3)11-15-26/h8-15H,4-7,16-21H2,1-3H3.
What are the key properties of 1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one?
1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one has a molecular weight of 547.74 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one is sourced from PubChem (CID 11663956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).