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

C31H37ClN4O5S — CID 127029739

IUPAC[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-nitrophenyl)methanone;hydrochloride
SMILESC=C1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C31H36N4O5S.ClH/c1-25-10-16-30(17-11-25)41(39,40)34-21-7-19-32(24-27-8-4-3-5-9-27)18-6-20-33(22-26(2)23-34)31(36)28-12-14-29(15-13-28)35(37)38;/h3-5,8-17H,2,6-7,18-24H2,1H3;1H
InChIKeyXIMOXWGSQYUGAX-UHFFFAOYSA-N
MW613.18 g/mol
LogP5.31
Rot. Bonds6

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

[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-nitrophenyl)methanone;hydrochloride (PubChem CID 127029739) has the molecular formula C31H37ClN4O5S and a molecular weight of 613.18 g/mol. Its IUPAC name is [9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-nitrophenyl)methanone;hydrochloride
PubChem CID127029739
Molecular FormulaC31H37ClN4O5S
Molecular Weight613.18 g/mol
Exact Mass612.22
IUPAC Name[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-nitrophenyl)methanone;hydrochloride
SMILESC=C1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C31H36N4O5S.ClH/c1-25-10-16-30(17-11-25)41(39,40)34-21-7-19-32(24-27-8-4-3-5-9-27)18-6-20-33(22-26(2)23-34)31(36)28-12-14-29(15-13-28)35(37)38;/h3-5,8-17H,2,6-7,18-24H2,1H3;1H
InChIKeyXIMOXWGSQYUGAX-UHFFFAOYSA-N
XLogP5.31
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.18
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-nitrophenyl)methanone;hydrochloride (CID 127029739) is [9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-nitrophenyl)methanone;hydrochloride is C=C1CN(C(=O)c2ccc([N+](=O)[O-])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-nitrophenyl)methanone;hydrochloride?
The InChIKey is XIMOXWGSQYUGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S.ClH/c1-25-10-16-30(17-11-25)41(39,40)34-21-7-19-32(24-27-8-4-3-5-9-27)18-6-20-33(22-26(2)23-34)31(36)28-12-14-29(15-13-28)35(37)38;/h3-5,8-17H,2,6-7,18-24H2,1H3;1H.
What are the key properties of [9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-nitrophenyl)methanone;hydrochloride?
[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-nitrophenyl)methanone;hydrochloride has a molecular weight of 613.18 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 127029739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).