1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane

C26H29N3O6S2 — CID 146745624

IUPAC1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)C(Cc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C26H29N3O6S2/c1-20-4-12-25(13-5-20)36(32,33)27-16-3-17-28(37(34,35)26-14-6-21(2)7-15-26)24(19-27)18-22-8-10-23(11-9-22)29(30)31/h4-15,24H,3,16-19H2,1-2H3
InChIKeyRLYHIDBBSRAVPD-UHFFFAOYSA-N
MW543.67 g/mol
LogP3.91
Rot. Bonds7

About 1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane

1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane (PubChem CID 146745624) has the molecular formula C26H29N3O6S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane
PubChem CID146745624
Molecular FormulaC26H29N3O6S2
Molecular Weight543.67 g/mol
Exact Mass543.15
IUPAC Name1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)C(Cc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C26H29N3O6S2/c1-20-4-12-25(13-5-20)36(32,33)27-16-3-17-28(37(34,35)26-14-6-21(2)7-15-26)24(19-27)18-22-8-10-23(11-9-22)29(30)31/h4-15,24H,3,16-19H2,1-2H3
InChIKeyRLYHIDBBSRAVPD-UHFFFAOYSA-N
XLogP3.91
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane (CID 146745624) is 1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)C(Cc3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of 1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane?
The InChIKey is RLYHIDBBSRAVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6S2/c1-20-4-12-25(13-5-20)36(32,33)27-16-3-17-28(37(34,35)26-14-6-21(2)7-15-26)24(19-27)18-22-8-10-23(11-9-22)29(30)31/h4-15,24H,3,16-19H2,1-2H3.
What are the key properties of 1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane?
1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane has a molecular weight of 543.67 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 146745624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).