N-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide

C29H25BrN2O4S — CID 94850901

IUPACN-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)c2ccc(Br)cc2)cc1
InChIInChI=1S/C29H25BrN2O4S/c1-20-10-16-24(17-11-20)37(34,35)32(22-14-12-21(30)13-15-22)18-23(33)19-36-31-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-17,23,33H,18-19H2,1H3/t23-/m0/s1
InChIKeyDMBAIIUHLKDYNT-QHCPKHFHSA-N
MW577.50 g/mol
LogP5.76
Rot. Bonds8

About N-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide

N-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide (PubChem CID 94850901) has the molecular formula C29H25BrN2O4S and a molecular weight of 577.50 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide
PubChem CID94850901
Molecular FormulaC29H25BrN2O4S
Molecular Weight577.50 g/mol
Exact Mass576.07
IUPAC NameN-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)c2ccc(Br)cc2)cc1
InChIInChI=1S/C29H25BrN2O4S/c1-20-10-16-24(17-11-20)37(34,35)32(22-14-12-21(30)13-15-22)18-23(33)19-36-31-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-17,23,33H,18-19H2,1H3/t23-/m0/s1
InChIKeyDMBAIIUHLKDYNT-QHCPKHFHSA-N
XLogP5.76
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.50
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide
CID 12005976
N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 16801002
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
4-chloro-N-ethyl-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]benzenesulfonamide
CID 2133944
N-(4-bromophenyl)-N-(2-fluoropropyl)-4-methylbenzenesulfonamide
CID 154714916
N-(4-fluorophenyl)-N-[2-hydroxy-3-(4-methylphenoxy)propyl]-4-methylbenzenesulfonamide
CID 71945528
methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
CID 50889812
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide chloride
CID 53313632
N-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide
CID 2140050
(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 28868788
N-[3-(dibutylamino)-2-hydroxypropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 3410388
dibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride
CID 44659116

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide (CID 94850901) is N-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide?
The InChIKey is DMBAIIUHLKDYNT-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H25BrN2O4S/c1-20-10-16-24(17-11-20)37(34,35)32(22-14-12-21(30)13-15-22)18-23(33)19-36-31-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-17,23,33H,18-19H2,1H3/t23-/m0/s1.
What are the key properties of N-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide?
N-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide has a molecular weight of 577.50 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 94850901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).