1,5-bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane

C29H43N3O6S2 — CID 11628580

IUPAC1,5-bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane
SMILESC=C1CN(S(=O)(=O)c2ccc(OC)cc2)CCCN(CCC(C)C)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C29H43N3O6S2/c1-24(2)16-21-30-17-6-19-31(39(33,34)28-12-8-26(37-4)9-13-28)22-25(3)23-32(20-7-18-30)40(35,36)29-14-10-27(38-5)11-15-29/h8-15,24H,3,6-7,16-23H2,1-2,4-5H3
InChIKeyLWHKNFLCOZJDLS-UHFFFAOYSA-N
MW593.81 g/mol
LogP4.08
Rot. Bonds9

About 1,5-bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane

1,5-bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane (PubChem CID 11628580) has the molecular formula C29H43N3O6S2 and a molecular weight of 593.81 g/mol. Its IUPAC name is 1,5-bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane.

Molecular Properties

Compound Name1,5-bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane
PubChem CID11628580
Molecular FormulaC29H43N3O6S2
Molecular Weight593.81 g/mol
Exact Mass593.26
IUPAC Name1,5-bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane
SMILESC=C1CN(S(=O)(=O)c2ccc(OC)cc2)CCCN(CCC(C)C)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C29H43N3O6S2/c1-24(2)16-21-30-17-6-19-31(39(33,34)28-12-8-26(37-4)9-13-28)22-25(3)23-32(20-7-18-30)40(35,36)29-14-10-27(38-5)11-15-29/h8-15,24H,3,6-7,16-23H2,1-2,4-5H3
InChIKeyLWHKNFLCOZJDLS-UHFFFAOYSA-N
XLogP4.08
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.81
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Methoxyphenyl)sulfonyl]-4-methylpiperazine
CID 676048
1,4-Bis[(4-methoxyphenyl)sulfonyl]piperazine
CID 1104493
1-[4-(4-Methoxyphenyl)sulfonylpiperazin-1-yl]-3-methylbutan-1-one
CID 717180
1-Ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
1-[(4-Methoxyphenyl)sulfonyl]-4-(pyrrolidin-1-yl)piperidine
CID 1121648
4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide
CID 715058
N,N-diethyl-4-phenoxybenzenesulfonamide
CID 802736
1-((p-Methoxyphenyl)sulfonyl)piperidine
CID 247209
1-Benzyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 660773
4-[4-(diethylsulfamoyl)phenoxy]-N,N-diethylbenzenesulfonamide
CID 1099239
Tasin-1
CID 1329829
(E)-1-(4-methoxyphenylsulfonyl)-4-phenyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193005

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane?
The IUPAC name of 1,5-bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane (CID 11628580) is 1,5-bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane.
What is the SMILES notation for 1,5-bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane?
The canonical SMILES for 1,5-bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane is C=C1CN(S(=O)(=O)c2ccc(OC)cc2)CCCN(CCC(C)C)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1.
What is the InChIKey of 1,5-bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane?
The InChIKey is LWHKNFLCOZJDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O6S2/c1-24(2)16-21-30-17-6-19-31(39(33,34)28-12-8-26(37-4)9-13-28)22-25(3)23-32(20-7-18-30)40(35,36)29-14-10-27(38-5)11-15-29/h8-15,24H,3,6-7,16-23H2,1-2,4-5H3.
What are the key properties of 1,5-bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane?
1,5-bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane has a molecular weight of 593.81 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane is sourced from PubChem (CID 11628580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).