N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

C15H23N3O3S — CID 120506655

IUPACN-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
SMILESCC(C)CCSc1ccc(C(=O)N[C@@H](C)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3S/c1-10(2)6-7-22-14-5-4-12(8-13(14)18(20)21)15(19)17-11(3)9-16/h4-5,8,10-11H,6-7,9,16H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyWAROOTKEDPFRCW-NSHDSACASA-N
MW325.43 g/mol
LogP2.81
Rot. Bonds8

About N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide (PubChem CID 120506655) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
PubChem CID120506655
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
SMILESCC(C)CCSc1ccc(C(=O)N[C@@H](C)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3S/c1-10(2)6-7-22-14-5-4-12(8-13(14)18(20)21)15(19)17-11(3)9-16/h4-5,8,10-11H,6-7,9,16H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyWAROOTKEDPFRCW-NSHDSACASA-N
XLogP2.81
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
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

N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119406632
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
N-(1-aminopropan-2-yl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119582987
N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35513513
N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119506710
4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60715123
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877
N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 7926654
4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 7740802

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide (CID 120506655) is N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide is CC(C)CCSc1ccc(C(=O)N[C@@H](C)CN)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The InChIKey is WAROOTKEDPFRCW-NSHDSACASA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-10(2)6-7-22-14-5-4-12(8-13(14)18(20)21)15(19)17-11(3)9-16/h4-5,8,10-11H,6-7,9,16H2,1-3H3,(H,17,19)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide has a molecular weight of 325.43 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide is sourced from PubChem (CID 120506655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).