2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide

C26H28N4O4S — CID 42629090

IUPAC2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2C(N)=O)cc1
InChIInChI=1S/C26H28N4O4S/c1-15(2)20-6-5-7-21(16(3)4)24(20)29-26(32)28-17-8-11-19(12-9-17)35-23-13-10-18(30(33)34)14-22(23)25(27)31/h5-16H,1-4H3,(H2,27,31)(H2,28,29,32)
InChIKeyYQEZIXYXQLHLFS-UHFFFAOYSA-N
MW492.60 g/mol
LogP6.74
Rot. Bonds8

About 2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide

2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide (PubChem CID 42629090) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide
PubChem CID42629090
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2C(N)=O)cc1
InChIInChI=1S/C26H28N4O4S/c1-15(2)20-6-5-7-21(16(3)4)24(20)29-26(32)28-17-8-11-19(12-9-17)35-23-13-10-18(30(33)34)14-22(23)25(27)31/h5-16H,1-4H3,(H2,27,31)(H2,28,29,32)
InChIKeyYQEZIXYXQLHLFS-UHFFFAOYSA-N
XLogP6.74
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide?
The IUPAC name of 2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide (CID 42629090) is 2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide.
What is the SMILES notation for 2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide?
The canonical SMILES for 2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide is CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2C(N)=O)cc1.
What is the InChIKey of 2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide?
The InChIKey is YQEZIXYXQLHLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-15(2)20-6-5-7-21(16(3)4)24(20)29-26(32)28-17-8-11-19(12-9-17)35-23-13-10-18(30(33)34)14-22(23)25(27)31/h5-16H,1-4H3,(H2,27,31)(H2,28,29,32).
What are the key properties of 2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide?
2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide has a molecular weight of 492.60 g/mol, XLogP of 6.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide is sourced from PubChem (CID 42629090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).