[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone

C16H22N2O4S — CID 112762926

IUPAC[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCC(C)CCSc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4S/c1-12(2)5-10-23-15-4-3-13(11-14(15)18(20)21)16(19)17-6-8-22-9-7-17/h3-4,11-12H,5-10H2,1-2H3
InChIKeyPGNFOICYKFSBOI-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.21
Rot. Bonds6

About [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone

[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 112762926) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID112762926
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCC(C)CCSc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4S/c1-12(2)5-10-23-15-4-3-13(11-14(15)18(20)21)16(19)17-6-8-22-9-7-17/h3-4,11-12H,5-10H2,1-2H3
InChIKeyPGNFOICYKFSBOI-UHFFFAOYSA-N
XLogP3.21
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.21
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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Related Compounds

[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759575
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401705
[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 112767115
4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 18270766
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 46664498
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
CID 119632528
4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide
CID 55708830
(3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
CID 56503432
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877
4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 17352788
(4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 3390520
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone (CID 112762926) is [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone is CC(C)CCSc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is PGNFOICYKFSBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-12(2)5-10-23-15-4-3-13(11-14(15)18(20)21)16(19)17-6-8-22-9-7-17/h3-4,11-12H,5-10H2,1-2H3.
What are the key properties of [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone?
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 338.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 112762926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).