4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide

C22H27N3O4S — CID 18270766

IUPAC4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide
SMILESCC(C)CCSc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O4S/c1-16(2)9-14-30-21-8-3-17(15-20(21)25(27)28)22(26)23-18-4-6-19(7-5-18)24-10-12-29-13-11-24/h3-8,15-16H,9-14H2,1-2H3,(H,23,26)
InChIKeyZZDYUNMUBAHWAO-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.82
Rot. Bonds8

About 4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide

4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide (PubChem CID 18270766) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide
PubChem CID18270766
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide
SMILESCC(C)CCSc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O4S/c1-16(2)9-14-30-21-8-3-17(15-20(21)25(27)28)22(26)23-18-4-6-19(7-5-18)24-10-12-29-13-11-24/h3-8,15-16H,9-14H2,1-2H3,(H,23,26)
InChIKeyZZDYUNMUBAHWAO-UHFFFAOYSA-N
XLogP4.82
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 112762926
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118272
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 17335340
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide
CID 48663876
N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide
CID 17127057
N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 18291350
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120506655
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide (CID 18270766) is 4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide is CC(C)CCSc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide?
The InChIKey is ZZDYUNMUBAHWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16(2)9-14-30-21-8-3-17(15-20(21)25(27)28)22(26)23-18-4-6-19(7-5-18)24-10-12-29-13-11-24/h3-8,15-16H,9-14H2,1-2H3,(H,23,26).
What are the key properties of 4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide?
4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide has a molecular weight of 429.54 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 18270766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).