N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide

C29H29N3O5S — CID 2884454

IUPACN-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(CC(O)CN(Cc2ccccc2)Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H29N3O5S/c33-28(22-30(20-24-10-4-1-5-11-24)21-25-12-6-2-7-13-25)23-31(26-14-8-3-9-15-26)38(36,37)29-18-16-27(17-19-29)32(34)35/h1-19,28,33H,20-23H2
InChIKeyPSSOPPPPRUZPPS-UHFFFAOYSA-N
MW531.63 g/mol
LogP4.85
Rot. Bonds12

About N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide

N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide (PubChem CID 2884454) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
PubChem CID2884454
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC NameN-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(CC(O)CN(Cc2ccccc2)Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H29N3O5S/c33-28(22-30(20-24-10-4-1-5-11-24)21-25-12-6-2-7-13-25)23-31(26-14-8-3-9-15-26)38(36,37)29-18-16-27(17-19-29)32(34)35/h1-19,28,33H,20-23H2
InChIKeyPSSOPPPPRUZPPS-UHFFFAOYSA-N
XLogP4.85
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.85
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'}

Analyze N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2287761
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 2884140
N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 92852254
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2884976
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 3133112
N-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
CID 41066872
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride
CID 52998314
N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide
CID 23206295
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 40796337
N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 23104465

Frequently Asked Questions

What is the IUPAC name of N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide (CID 2884454) is N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N(CC(O)CN(Cc2ccccc2)Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide?
The InChIKey is PSSOPPPPRUZPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S/c33-28(22-30(20-24-10-4-1-5-11-24)21-25-12-6-2-7-13-25)23-31(26-14-8-3-9-15-26)38(36,37)29-18-16-27(17-19-29)32(34)35/h1-19,28,33H,20-23H2.
What are the key properties of N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide?
N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide has a molecular weight of 531.63 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 2884454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).