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

C24H35N3O5S — CID 41066872

IUPACN-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
SMILESCCCCN(CCCC)C[C@@H](O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H35N3O5S/c1-4-6-16-25(17-7-5-2)18-23(28)19-26(21-10-8-20(3)9-11-21)33(31,32)24-14-12-22(13-15-24)27(29)30/h8-15,23,28H,4-7,16-19H2,1-3H3/t23-/m1/s1
InChIKeySSAYYUVTNYJTOG-HSZRJFAPSA-N
MW477.63 g/mol
LogP4.36
Rot. Bonds14

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

N-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide (PubChem CID 41066872) has the molecular formula C24H35N3O5S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
PubChem CID41066872
Molecular FormulaC24H35N3O5S
Molecular Weight477.63 g/mol
Exact Mass477.23
IUPAC NameN-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
SMILESCCCCN(CCCC)C[C@@H](O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H35N3O5S/c1-4-6-16-25(17-7-5-2)18-23(28)19-26(21-10-8-20(3)9-11-21)33(31,32)24-14-12-22(13-15-24)27(29)30/h8-15,23,28H,4-7,16-19H2,1-3H3/t23-/m1/s1
InChIKeySSAYYUVTNYJTOG-HSZRJFAPSA-N
XLogP4.36
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.36
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-(dibutylamino)-2-hydroxypropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 3410388
N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2287761
N-[3-(dibutylamino)-2-hydroxypropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide
CID 3346983
N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2884454
dibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride
CID 44659116
N-[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propoxy]phenoxy]propyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 99674364
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 2884140
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide chloride
CID 53313632
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 40796337
N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 92852254
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1394785
N-[3-(dibutylamino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3715769

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide (CID 41066872) is N-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide is CCCCN(CCCC)C[C@@H](O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide?
The InChIKey is SSAYYUVTNYJTOG-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H35N3O5S/c1-4-6-16-25(17-7-5-2)18-23(28)19-26(21-10-8-20(3)9-11-21)33(31,32)24-14-12-22(13-15-24)27(29)30/h8-15,23,28H,4-7,16-19H2,1-3H3/t23-/m1/s1.
What are the key properties of N-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide?
N-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide has a molecular weight of 477.63 g/mol, XLogP of 4.36, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 41066872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).