4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide

C22H28N6O6S2 — CID 43948675

IUPAC4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H28N6O6S2/c1-3-13-27(14-4-2)36(33,34)19-11-5-16(6-12-19)21(30)23-15-20(29)25-26-22(35)24-17-7-9-18(10-8-17)28(31)32/h5-12H,3-4,13-15H2,1-2H3,(H,23,30)(H,25,29)(H2,24,26,35)
InChIKeyOYTJQBHYEOQABO-UHFFFAOYSA-N
MW536.64 g/mol
LogP2.15
Rot. Bonds11

About 4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide

4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 43948675) has the molecular formula C22H28N6O6S2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID43948675
Molecular FormulaC22H28N6O6S2
Molecular Weight536.64 g/mol
Exact Mass536.15
IUPAC Name4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H28N6O6S2/c1-3-13-27(14-4-2)36(33,34)19-11-5-16(6-12-19)21(30)23-15-20(29)25-26-22(35)24-17-7-9-18(10-8-17)28(31)32/h5-12H,3-4,13-15H2,1-2H3,(H,23,30)(H,25,29)(H2,24,26,35)
InChIKeyOYTJQBHYEOQABO-UHFFFAOYSA-N
XLogP2.15
TPSA162.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide
CID 45133606
N-[4-(dipropylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 4929164
1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
CID 7988155
4-(dipropylsulfamoyl)-N-(2-hydrazinyl-2-oxoethyl)benzamide
CID 43948656
4-(dipropylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 4012286
4-[(4-nitrobenzoyl)amino]-N,N-dipropylbenzamide
CID 17196099
N-[4-(dimethylsulfamoyl)phenyl]-4-nitrobenzamide
CID 2672860
N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 7977380
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide
CID 4954088
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952258
N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide
CID 17187409
N-[2-(ethylamino)-2-oxoethyl]-4-nitrobenzamide
CID 9224321

Frequently Asked Questions

What is the IUPAC name of 4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide (CID 43948675) is 4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is OYTJQBHYEOQABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O6S2/c1-3-13-27(14-4-2)36(33,34)19-11-5-16(6-12-19)21(30)23-15-20(29)25-26-22(35)24-17-7-9-18(10-8-17)28(31)32/h5-12H,3-4,13-15H2,1-2H3,(H,23,30)(H,25,29)(H2,24,26,35).
What are the key properties of 4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide?
4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 536.64 g/mol, XLogP of 2.15, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 43948675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).