N-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide

C13H21N3O5S — CID 122202507

IUPACN-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide
SMILESC[C@H](CNCCCCO)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O5S/c1-11(10-14-8-4-5-9-17)15-22(20,21)13-7-3-2-6-12(13)16(18)19/h2-3,6-7,11,14-15,17H,4-5,8-10H2,1H3/t11-/m1/s1
InChIKeyTXWRTUZWOOEXEH-LLVKDONJSA-N
MW331.39 g/mol
LogP0.62
Rot. Bonds10

About N-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide

N-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 122202507) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is N-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide
PubChem CID122202507
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC NameN-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide
SMILESC[C@H](CNCCCCO)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O5S/c1-11(10-14-8-4-5-9-17)15-22(20,21)13-7-3-2-6-12(13)16(18)19/h2-3,6-7,11,14-15,17H,4-5,8-10H2,1H3/t11-/m1/s1
InChIKeyTXWRTUZWOOEXEH-LLVKDONJSA-N
XLogP0.62
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
2-nitro-N-octan-2-ylbenzenesulfonamide
CID 19684217
N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 62091522
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
(2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid
CID 67542806

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide (CID 122202507) is N-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide is C[C@H](CNCCCCO)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is TXWRTUZWOOEXEH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-11(10-14-8-4-5-9-17)15-22(20,21)13-7-3-2-6-12(13)16(18)19/h2-3,6-7,11,14-15,17H,4-5,8-10H2,1H3/t11-/m1/s1.
What are the key properties of N-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide?
N-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 331.39 g/mol, XLogP of 0.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 122202507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).