N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide

C25H25N3O5S — CID 25390882

IUPACN-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@@H]3Cc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H25N3O5S/c1-18-9-14-23(17-24(18)28(30)31)34(32,33)26-21-12-10-20(11-13-21)25(29)27-15-5-8-22(27)16-19-6-3-2-4-7-19/h2-4,6-7,9-14,17,22,26H,5,8,15-16H2,1H3/t22-/m1/s1
InChIKeyFSFZWKAKIPYXBG-JOCHJYFZSA-N
MW479.56 g/mol
LogP4.55
Rot. Bonds7

About N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide

N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 25390882) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID25390882
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC NameN-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@@H]3Cc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H25N3O5S/c1-18-9-14-23(17-24(18)28(30)31)34(32,33)26-21-12-10-20(11-13-21)25(29)27-15-5-8-22(27)16-19-6-3-2-4-7-19/h2-4,6-7,9-14,17,22,26H,5,8,15-16H2,1H3/t22-/m1/s1
InChIKeyFSFZWKAKIPYXBG-JOCHJYFZSA-N
XLogP4.55
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
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

(2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone
CID 24649923
4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 25375184
4-methyl-3-nitro-N-[4-(2-pyridin-4-ylazepane-1-carbonyl)phenyl]benzenesulfonamide
CID 55963104
4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 55955903
N-[4-[2-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 119633913
4-methyl-N-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]-3-nitrobenzenesulfonamide
CID 55886105
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-piperidin-1-ylbenzamide
CID 9271650
4-(2-benzylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 24627974
N-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 24688228
N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 27671578
N-(4-methyl-3-nitrophenyl)-4-(phenylsulfamoyl)benzamide
CID 26576093
ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate
CID 51337947

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide (CID 25390882) is N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@@H]3Cc3ccccc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is FSFZWKAKIPYXBG-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-18-9-14-23(17-24(18)28(30)31)34(32,33)26-21-12-10-20(11-13-21)25(29)27-15-5-8-22(27)16-19-6-3-2-4-7-19/h2-4,6-7,9-14,17,22,26H,5,8,15-16H2,1H3/t22-/m1/s1.
What are the key properties of N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 479.56 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 25390882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).