N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride

C19H22ClN3O4S — CID 120946958

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride
SMILESCc1ccc(Sc2ccc(C(=O)NCC3CNCC3O)cc2[N+](=O)[O-])cc1.Cl
InChIInChI=1S/C19H21N3O4S.ClH/c1-12-2-5-15(6-3-12)27-18-7-4-13(8-16(18)22(25)26)19(24)21-10-14-9-20-11-17(14)23;/h2-8,14,17,20,23H,9-11H2,1H3,(H,21,24);1H
InChIKeyMELUSPAVDHSIDR-UHFFFAOYSA-N
MW423.92 g/mol
LogP2.79
Rot. Bonds6

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride (PubChem CID 120946958) has the molecular formula C19H22ClN3O4S and a molecular weight of 423.92 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride
PubChem CID120946958
Molecular FormulaC19H22ClN3O4S
Molecular Weight423.92 g/mol
Exact Mass423.10
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride
SMILESCc1ccc(Sc2ccc(C(=O)NCC3CNCC3O)cc2[N+](=O)[O-])cc1.Cl
InChIInChI=1S/C19H21N3O4S.ClH/c1-12-2-5-15(6-3-12)27-18-7-4-13(8-16(18)22(25)26)19(24)21-10-14-9-20-11-17(14)23;/h2-8,14,17,20,23H,9-11H2,1H3,(H,21,24);1H
InChIKeyMELUSPAVDHSIDR-UHFFFAOYSA-N
XLogP2.79
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 52.79
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-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 78783584
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 129065031
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 129065012
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride
CID 120947350
4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide
CID 120946957
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 120944407
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide
CID 120943236
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide
CID 120945270
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26584159
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide
CID 40623896
3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide
CID 4842709

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride (CID 120946958) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride is Cc1ccc(Sc2ccc(C(=O)NCC3CNCC3O)cc2[N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride?
The InChIKey is MELUSPAVDHSIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S.ClH/c1-12-2-5-15(6-3-12)27-18-7-4-13(8-16(18)22(25)26)19(24)21-10-14-9-20-11-17(14)23;/h2-8,14,17,20,23H,9-11H2,1H3,(H,21,24);1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride has a molecular weight of 423.92 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 120946958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).