N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide

C30H31N3O5S — CID 92852254

IUPACN-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
SMILESCc1ccc(N(C[C@H](O)CN(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C30H31N3O5S/c1-24-16-18-27(19-17-24)32(39(37,38)30-15-9-8-14-29(30)33(35)36)23-28(34)22-31(20-25-10-4-2-5-11-25)21-26-12-6-3-7-13-26/h2-19,28,34H,20-23H2,1H3/t28-/m1/s1
InChIKeyYLOZAUDJNATGCP-MUUNZHRXSA-N
MW545.66 g/mol
LogP5.16
Rot. Bonds12

About N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide

N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide (PubChem CID 92852254) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
PubChem CID92852254
Molecular FormulaC30H31N3O5S
Molecular Weight545.66 g/mol
Exact Mass545.20
IUPAC NameN-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
SMILESCc1ccc(N(C[C@H](O)CN(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C30H31N3O5S/c1-24-16-18-27(19-17-24)32(39(37,38)30-15-9-8-14-29(30)33(35)36)23-28(34)22-31(20-25-10-4-2-5-11-25)21-26-12-6-3-7-13-26/h2-19,28,34H,20-23H2,1H3/t28-/m1/s1
InChIKeyYLOZAUDJNATGCP-MUUNZHRXSA-N
XLogP5.16
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.16
H-Bond Donors ≤ 51
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-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 2884140
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2884976
N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2884454
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
N-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 2909349
N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173687
N-(2-hydrazinyl-2-oxoethyl)-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 50889864
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
2-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551
N-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
CID 41066872
N-[3-(dibutylamino)-2-hydroxypropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 3410388
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide (CID 92852254) is N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide is Cc1ccc(N(C[C@H](O)CN(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide?
The InChIKey is YLOZAUDJNATGCP-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-24-16-18-27(19-17-24)32(39(37,38)30-15-9-8-14-29(30)33(35)36)23-28(34)22-31(20-25-10-4-2-5-11-25)21-26-12-6-3-7-13-26/h2-19,28,34H,20-23H2,1H3/t28-/m1/s1.
What are the key properties of N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide?
N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide has a molecular weight of 545.66 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 92852254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).