N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-2-nitro-N-phenylbenzenesulfonamide

C23H33N3O5S — CID 4315738

IUPACN-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-2-nitro-N-phenylbenzenesulfonamide
SMILESCC(C)CN(CC(C)C)CC(O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H33N3O5S/c1-18(2)14-24(15-19(3)4)16-21(27)17-25(20-10-6-5-7-11-20)32(30,31)23-13-9-8-12-22(23)26(28)29/h5-13,18-19,21,27H,14-17H2,1-4H3
InChIKeyPXIYBXVBWJIZLO-UHFFFAOYSA-N
MW463.60 g/mol
LogP3.77
Rot. Bonds12

About N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-2-nitro-N-phenylbenzenesulfonamide

N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-2-nitro-N-phenylbenzenesulfonamide (PubChem CID 4315738) has the molecular formula C23H33N3O5S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-2-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-2-nitro-N-phenylbenzenesulfonamide
PubChem CID4315738
Molecular FormulaC23H33N3O5S
Molecular Weight463.60 g/mol
Exact Mass463.21
IUPAC NameN-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-2-nitro-N-phenylbenzenesulfonamide
SMILESCC(C)CN(CC(C)C)CC(O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H33N3O5S/c1-18(2)14-24(15-19(3)4)16-21(27)17-25(20-10-6-5-7-11-20)32(30,31)23-13-9-8-12-22(23)26(28)29/h5-13,18-19,21,27H,14-17H2,1-4H3
InChIKeyPXIYBXVBWJIZLO-UHFFFAOYSA-N
XLogP3.77
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-2-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-2-nitro-N-phenylbenzenesulfonamide (CID 4315738) is N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-2-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-2-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-2-nitro-N-phenylbenzenesulfonamide is CC(C)CN(CC(C)C)CC(O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-2-nitro-N-phenylbenzenesulfonamide?
The InChIKey is PXIYBXVBWJIZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5S/c1-18(2)14-24(15-19(3)4)16-21(27)17-25(20-10-6-5-7-11-20)32(30,31)23-13-9-8-12-22(23)26(28)29/h5-13,18-19,21,27H,14-17H2,1-4H3.
What are the key properties of N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-2-nitro-N-phenylbenzenesulfonamide?
N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-2-nitro-N-phenylbenzenesulfonamide has a molecular weight of 463.60 g/mol, XLogP of 3.77, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-2-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 4315738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).