4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide

C18H17N3O3S — CID 1205484

IUPAC4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(C1=NCCCCS1)c1ccccc1
InChIInChI=1S/C18H17N3O3S/c22-17(14-8-10-16(11-9-14)21(23)24)20(15-6-2-1-3-7-15)18-19-12-4-5-13-25-18/h1-3,6-11H,4-5,12-13H2
InChIKeyKGRWKVWEOQGIKG-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.12
Rot. Bonds3

About 4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide

4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide (PubChem CID 1205484) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide.

Molecular Properties

Compound Name4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide
PubChem CID1205484
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(C1=NCCCCS1)c1ccccc1
InChIInChI=1S/C18H17N3O3S/c22-17(14-8-10-16(11-9-14)21(23)24)20(15-6-2-1-3-7-15)18-19-12-4-5-13-25-18/h1-3,6-11H,4-5,12-13H2
InChIKeyKGRWKVWEOQGIKG-UHFFFAOYSA-N
XLogP4.12
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.12
H-Bond Donors ≤ 50
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 4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide?
The IUPAC name of 4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide (CID 1205484) is 4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide.
What is the SMILES notation for 4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide?
The canonical SMILES for 4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide is O=C(c1ccc([N+](=O)[O-])cc1)N(C1=NCCCCS1)c1ccccc1.
What is the InChIKey of 4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide?
The InChIKey is KGRWKVWEOQGIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-17(14-8-10-16(11-9-14)21(23)24)20(15-6-2-1-3-7-15)18-19-12-4-5-13-25-18/h1-3,6-11H,4-5,12-13H2.
What are the key properties of 4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide?
4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide has a molecular weight of 355.42 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide is sourced from PubChem (CID 1205484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).