N-[3-[(5R,7S)-7-methyl-5-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride

C20H28ClN3O4S2 — CID 67850786

IUPACN-[3-[(5R,7S)-7-methyl-5-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride
SMILESCCC[C@@H]1Cc2ccsc2[C@H](C)N1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C20H27N3O4S2.ClH/c1-3-5-18-14-16-10-13-28-20(16)15(2)22(18)12-4-11-21-29(26,27)19-8-6-17(7-9-19)23(24)25;/h6-10,13,15,18,21H,3-5,11-12,14H2,1-2H3;1H/t15-,18+;/m0./s1
InChIKeyXQJKDOWFZCYKGR-QVNYQEOOSA-N
MW474.05 g/mol
LogP4.53
Rot. Bonds9

About N-[3-[(5R,7S)-7-methyl-5-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride

N-[3-[(5R,7S)-7-methyl-5-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 67850786) has the molecular formula C20H28ClN3O4S2 and a molecular weight of 474.05 g/mol. Its IUPAC name is N-[3-[(5R,7S)-7-methyl-5-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(5R,7S)-7-methyl-5-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID67850786
Molecular FormulaC20H28ClN3O4S2
Molecular Weight474.05 g/mol
Exact Mass473.12
IUPAC NameN-[3-[(5R,7S)-7-methyl-5-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride
SMILESCCC[C@@H]1Cc2ccsc2[C@H](C)N1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C20H27N3O4S2.ClH/c1-3-5-18-14-16-10-13-28-20(16)15(2)22(18)12-4-11-21-29(26,27)19-8-6-17(7-9-19)23(24)25;/h6-10,13,15,18,21H,3-5,11-12,14H2,1-2H3;1H/t15-,18+;/m0./s1
InChIKeyXQJKDOWFZCYKGR-QVNYQEOOSA-N
XLogP4.53
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.05
LogP ≤ 54.53
H-Bond Donors ≤ 51
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'}

Analyze N-[3-[(5R,7S)-7-methyl-5-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride with MolForge

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Related Compounds

4-amino-N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]benzenesulfonamide
CID 22850910
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994818
N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide
CID 43598615
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
N-(4-bromohexyl)-4-nitrobenzenesulfonamide
CID 162408546
N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide
CID 22207264
N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 101227903
[4-(butylsulfamoyl)phenyl] 4-nitrobenzoate
CID 139645110
4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966206
N-[4-(1,3-dioxolan-2-yl)-4-methylhexyl]-4-nitrobenzenesulfonamide
CID 75376352

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R,7S)-7-methyl-5-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-[(5R,7S)-7-methyl-5-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride (CID 67850786) is N-[3-[(5R,7S)-7-methyl-5-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[(5R,7S)-7-methyl-5-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-[(5R,7S)-7-methyl-5-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride is CCC[C@@H]1Cc2ccsc2[C@H](C)N1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-[3-[(5R,7S)-7-methyl-5-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is XQJKDOWFZCYKGR-QVNYQEOOSA-N. The full InChI is InChI=1S/C20H27N3O4S2.ClH/c1-3-5-18-14-16-10-13-28-20(16)15(2)22(18)12-4-11-21-29(26,27)19-8-6-17(7-9-19)23(24)25;/h6-10,13,15,18,21H,3-5,11-12,14H2,1-2H3;1H/t15-,18+;/m0./s1.
What are the key properties of N-[3-[(5R,7S)-7-methyl-5-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride?
N-[3-[(5R,7S)-7-methyl-5-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 474.05 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R,7S)-7-methyl-5-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 67850786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).