N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide

C17H24N4O4S — CID 119510334

IUPACN-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCC1CCCN1
InChIInChI=1S/C17H24N4O4S/c1-26-9-7-15(17(23)19-11-13-5-3-8-18-13)20-16(22)12-4-2-6-14(10-12)21(24)25/h2,4,6,10,13,15,18H,3,5,7-9,11H2,1H3,(H,19,23)(H,20,22)
InChIKeyOJJFBVGXEJNYEO-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.31
Rot. Bonds9

About N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide

N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide (PubChem CID 119510334) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
PubChem CID119510334
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCC1CCCN1
InChIInChI=1S/C17H24N4O4S/c1-26-9-7-15(17(23)19-11-13-5-3-8-18-13)20-16(22)12-4-2-6-14(10-12)21(24)25/h2,4,6,10,13,15,18H,3,5,7-9,11H2,1H3,(H,19,23)(H,20,22)
InChIKeyOJJFBVGXEJNYEO-UHFFFAOYSA-N
XLogP1.31
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.31
H-Bond Donors ≤ 53
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-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119460361
N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9391406
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
CID 119221525
N-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 119414624
N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112793006
N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9179530
N-[4-methylsulfanyl-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-2-yl]-3-nitrobenzamide
CID 55340269
N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373277
N-[1-[1-(4-bromophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112761873
2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid
CID 119228782

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide (CID 119510334) is N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide is CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCC1CCCN1.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide?
The InChIKey is OJJFBVGXEJNYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-26-9-7-15(17(23)19-11-13-5-3-8-18-13)20-16(22)12-4-2-6-14(10-12)21(24)25/h2,4,6,10,13,15,18H,3,5,7-9,11H2,1H3,(H,19,23)(H,20,22).
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide?
N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide has a molecular weight of 380.47 g/mol, XLogP of 1.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 119510334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).