[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride

C32H40ClN3O4S — CID 127029735

IUPAC[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
SMILESC=C1CN(C(=O)c2ccc(OC)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C32H39N3O4S.ClH/c1-26-11-17-31(18-12-26)40(37,38)35-22-8-20-33(25-28-9-5-4-6-10-28)19-7-21-34(23-27(2)24-35)32(36)29-13-15-30(39-3)16-14-29;/h4-6,9-18H,2,7-8,19-25H2,1,3H3;1H
InChIKeyJMSLCZONTIOPME-UHFFFAOYSA-N
MW598.21 g/mol
LogP5.41
Rot. Bonds6

About [9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride

[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride (PubChem CID 127029735) has the molecular formula C32H40ClN3O4S and a molecular weight of 598.21 g/mol. Its IUPAC name is [9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
PubChem CID127029735
Molecular FormulaC32H40ClN3O4S
Molecular Weight598.21 g/mol
Exact Mass597.24
IUPAC Name[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
SMILESC=C1CN(C(=O)c2ccc(OC)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C32H39N3O4S.ClH/c1-26-11-17-31(18-12-26)40(37,38)35-22-8-20-33(25-28-9-5-4-6-10-28)19-7-21-34(23-27(2)24-35)32(36)29-13-15-30(39-3)16-14-29;/h4-6,9-18H,2,7-8,19-25H2,1,3H3;1H
InChIKeyJMSLCZONTIOPME-UHFFFAOYSA-N
XLogP5.41
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.21
LogP ≤ 55.41
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-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 127031827
1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane
CID 18323613
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone
CID 17491479
1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one
CID 11663956
4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
CID 120613639
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
N-(4-methoxyphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 34684171
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 46510274
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methanone
CID 92673416
[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 43920450
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547

Frequently Asked Questions

What is the IUPAC name of [9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride?
The IUPAC name of [9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride (CID 127029735) is [9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride is C=C1CN(C(=O)c2ccc(OC)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl.
What is the InChIKey of [9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride?
The InChIKey is JMSLCZONTIOPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4S.ClH/c1-26-11-17-31(18-12-26)40(37,38)35-22-8-20-33(25-28-9-5-4-6-10-28)19-7-21-34(23-27(2)24-35)32(36)29-13-15-30(39-3)16-14-29;/h4-6,9-18H,2,7-8,19-25H2,1,3H3;1H.
What are the key properties of [9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride?
[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride has a molecular weight of 598.21 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 127029735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).