3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide

C29H23N3O4S2 — CID 21169066

IUPAC3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide
SMILESCCC(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C29H23N3O4S2/c1-2-25(29(34)31-23-10-3-5-12-26(23)38-27-13-6-4-11-24(27)31)37-22-16-14-20(15-17-22)30-28(33)19-8-7-9-21(18-19)32(35)36/h3-18,25H,2H2,1H3,(H,30,33)
InChIKeyHDMUVQWSFPBTAB-UHFFFAOYSA-N
MW541.65 g/mol
LogP7.55
Rot. Bonds7

About 3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide

3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide (PubChem CID 21169066) has the molecular formula C29H23N3O4S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is 3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide
PubChem CID21169066
Molecular FormulaC29H23N3O4S2
Molecular Weight541.65 g/mol
Exact Mass541.11
IUPAC Name3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide
SMILESCCC(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C29H23N3O4S2/c1-2-25(29(34)31-23-10-3-5-12-26(23)38-27-13-6-4-11-24(27)31)37-22-16-14-20(15-17-22)30-28(33)19-8-7-9-21(18-19)32(35)36/h3-18,25H,2H2,1H3,(H,30,33)
InChIKeyHDMUVQWSFPBTAB-UHFFFAOYSA-N
XLogP7.55
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 57.55
H-Bond Donors ≤ 51
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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Related Compounds

N-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide
CID 19318629
3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21167207
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22784128
2-chloro-5-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18905160
N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905128
N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 21169434
4-[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096033
N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 22782384
2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21169133
3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
CID 17160534
N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905147

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide?
The IUPAC name of 3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide (CID 21169066) is 3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide.
What is the SMILES notation for 3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide?
The canonical SMILES for 3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide is CCC(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide?
The InChIKey is HDMUVQWSFPBTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O4S2/c1-2-25(29(34)31-23-10-3-5-12-26(23)38-27-13-6-4-11-24(27)31)37-22-16-14-20(15-17-22)30-28(33)19-8-7-9-21(18-19)32(35)36/h3-18,25H,2H2,1H3,(H,30,33).
What are the key properties of 3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide?
3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide has a molecular weight of 541.65 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide is sourced from PubChem (CID 21169066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).