1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane

C31H40ClN3O6S3 — CID 140984161

IUPAC1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane
SMILESO=S(=O)(Cc1ccccc1)N1CCCN(S(=O)(=O)Cc2ccccc2)CC(CCl)CN(S(=O)(=O)Cc2ccccc2)CCC1
InChIInChI=1S/C31H40ClN3O6S3/c32-22-31-23-34(43(38,39)26-29-14-6-2-7-15-29)20-10-18-33(42(36,37)25-28-12-4-1-5-13-28)19-11-21-35(24-31)44(40,41)27-30-16-8-3-9-17-30/h1-9,12-17,31H,10-11,18-27H2
InChIKeyAOBBMXILTWXCOJ-UHFFFAOYSA-N
MW682.33 g/mol
LogP4.13
Rot. Bonds10

About 1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane

1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane (PubChem CID 140984161) has the molecular formula C31H40ClN3O6S3 and a molecular weight of 682.33 g/mol. Its IUPAC name is 1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane.

Molecular Properties

Compound Name1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane
PubChem CID140984161
Molecular FormulaC31H40ClN3O6S3
Molecular Weight682.33 g/mol
Exact Mass681.18
IUPAC Name1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane
SMILESO=S(=O)(Cc1ccccc1)N1CCCN(S(=O)(=O)Cc2ccccc2)CC(CCl)CN(S(=O)(=O)Cc2ccccc2)CCC1
InChIInChI=1S/C31H40ClN3O6S3/c32-22-31-23-34(43(38,39)26-29-14-6-2-7-15-29)20-10-18-33(42(36,37)25-28-12-4-1-5-13-28)19-11-21-35(24-31)44(40,41)27-30-16-8-3-9-17-30/h1-9,12-17,31H,10-11,18-27H2
InChIKeyAOBBMXILTWXCOJ-UHFFFAOYSA-N
XLogP4.13
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane
CID 140984157
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
1-benzylsulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714938
(1-benzylsulfonylpiperidin-4-yl)methanamine
CID 43605269
2-(1-benzylsulfonylpiperidin-3-yl)oxy-5-chloropyrimidine
CID 122259616
1-(benzenesulfonyl)-3-(chloromethyl)piperidine
CID 63397663
1-benzylsulfonyl-3-methylpiperazine
CID 65449944
4-benzylsulfonyl-1,2-dimethylpiperazine
CID 110707686
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
4-[(3R)-1-benzylsulfonylpiperidin-3-yl]morpholine
CID 25384275

Frequently Asked Questions

What is the IUPAC name of 1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane?
The IUPAC name of 1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane (CID 140984161) is 1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane.
What is the SMILES notation for 1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane?
The canonical SMILES for 1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane is O=S(=O)(Cc1ccccc1)N1CCCN(S(=O)(=O)Cc2ccccc2)CC(CCl)CN(S(=O)(=O)Cc2ccccc2)CCC1.
What is the InChIKey of 1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane?
The InChIKey is AOBBMXILTWXCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN3O6S3/c32-22-31-23-34(43(38,39)26-29-14-6-2-7-15-29)20-10-18-33(42(36,37)25-28-12-4-1-5-13-28)19-11-21-35(24-31)44(40,41)27-30-16-8-3-9-17-30/h1-9,12-17,31H,10-11,18-27H2.
What are the key properties of 1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane?
1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane has a molecular weight of 682.33 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane is sourced from PubChem (CID 140984161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).