N-(2-hydroxy-3-piperidin-1-ylpropyl)-2-nitro-N-phenylbenzenesulfonamide

C20H25N3O5S — CID 2885019

IUPACN-(2-hydroxy-3-piperidin-1-ylpropyl)-2-nitro-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N(CC(O)CN1CCCCC1)c1ccccc1
InChIInChI=1S/C20H25N3O5S/c24-18(15-21-13-7-2-8-14-21)16-22(17-9-3-1-4-10-17)29(27,28)20-12-6-5-11-19(20)23(25)26/h1,3-6,9-12,18,24H,2,7-8,13-16H2
InChIKeyUYVLCSCMMQANCE-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.64
Rot. Bonds8

About N-(2-hydroxy-3-piperidin-1-ylpropyl)-2-nitro-N-phenylbenzenesulfonamide

N-(2-hydroxy-3-piperidin-1-ylpropyl)-2-nitro-N-phenylbenzenesulfonamide (PubChem CID 2885019) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-(2-hydroxy-3-piperidin-1-ylpropyl)-2-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-3-piperidin-1-ylpropyl)-2-nitro-N-phenylbenzenesulfonamide
PubChem CID2885019
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-(2-hydroxy-3-piperidin-1-ylpropyl)-2-nitro-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N(CC(O)CN1CCCCC1)c1ccccc1
InChIInChI=1S/C20H25N3O5S/c24-18(15-21-13-7-2-8-14-21)16-22(17-9-3-1-4-10-17)29(27,28)20-12-6-5-11-19(20)23(25)26/h1,3-6,9-12,18,24H,2,7-8,13-16H2
InChIKeyUYVLCSCMMQANCE-UHFFFAOYSA-N
XLogP2.64
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.64
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

2-nitro-N-(2-oxiranylmethyl)-N-phenylbenzenesulfonamide
CID 3133061
N-(2-Hydroxy-3-pyrrolidin-1-yl-propyl)-N-phenyl-benzenesulfonamide
CID 3145446
1-(2-Morpholin-4-ylsulfonyl-4-nitroanilino)propan-2-ol
CID 3679991
1-(Benzenesulfonyl)-4-(4-nitrophenyl)piperazine
CID 3113458
1-[(2-Nitrophenyl)sulfonyl]-4-phenylpiperazine
CID 779470
N-(4-Morpholin-4-yl-phenyl)-2-nitrobenzenesulfonamide
CID 1118418
N-(2-Hydroxy-3-piperidin-1-yl-propyl)-4-nitro-N-phenyl-benzenesulfonamide
CID 2880679
N-(2-Hydroxy-3-morpholin-4-yl-propyl)-N-phenyl-benzenesulfonamide
CID 3133092
N-(2-Hydroxy-3-morpholin-4-yl-propyl)-4-nitro-N-p-tolyl-benzenesulfonamide
CID 3133094
1-(4-Fluorophenyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 1068491
N-(3-(diisobutylamino)-2-hydroxypropyl)-2-nitro-N-phenylbenzenesulfonamide
CID 4315738
2-(N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 362728

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-piperidin-1-ylpropyl)-2-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-3-piperidin-1-ylpropyl)-2-nitro-N-phenylbenzenesulfonamide (CID 2885019) is N-(2-hydroxy-3-piperidin-1-ylpropyl)-2-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-3-piperidin-1-ylpropyl)-2-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-3-piperidin-1-ylpropyl)-2-nitro-N-phenylbenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)N(CC(O)CN1CCCCC1)c1ccccc1.
What is the InChIKey of N-(2-hydroxy-3-piperidin-1-ylpropyl)-2-nitro-N-phenylbenzenesulfonamide?
The InChIKey is UYVLCSCMMQANCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c24-18(15-21-13-7-2-8-14-21)16-22(17-9-3-1-4-10-17)29(27,28)20-12-6-5-11-19(20)23(25)26/h1,3-6,9-12,18,24H,2,7-8,13-16H2.
What are the key properties of N-(2-hydroxy-3-piperidin-1-ylpropyl)-2-nitro-N-phenylbenzenesulfonamide?
N-(2-hydroxy-3-piperidin-1-ylpropyl)-2-nitro-N-phenylbenzenesulfonamide has a molecular weight of 419.50 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-piperidin-1-ylpropyl)-2-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 2885019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).