2-(1-benzothiophen-3-ylsulfonylamino)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide;hydrochloride

C24H29ClN6O5S2 — CID 67655168

IUPAC2-(1-benzothiophen-3-ylsulfonylamino)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCCC(N(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2csc3ccccc23)C1
InChIInChI=1S/C24H28N6O5S2.ClH/c1-28(18-5-4-12-29(14-18)24(25)26)23(31)20(13-16-8-10-17(11-9-16)30(32)33)27-37(34,35)22-15-36-21-7-3-2-6-19(21)22;/h2-3,6-11,15,18,20,27H,4-5,12-14H2,1H3,(H3,25,26);1H
InChIKeyYAMXRIXWLHDPMD-UHFFFAOYSA-N
MW581.12 g/mol
LogP2.94
Rot. Bonds8

About 2-(1-benzothiophen-3-ylsulfonylamino)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide;hydrochloride

2-(1-benzothiophen-3-ylsulfonylamino)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide;hydrochloride (PubChem CID 67655168) has the molecular formula C24H29ClN6O5S2 and a molecular weight of 581.12 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylsulfonylamino)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylsulfonylamino)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide;hydrochloride
PubChem CID67655168
Molecular FormulaC24H29ClN6O5S2
Molecular Weight581.12 g/mol
Exact Mass580.13
IUPAC Name2-(1-benzothiophen-3-ylsulfonylamino)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCCC(N(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2csc3ccccc23)C1
InChIInChI=1S/C24H28N6O5S2.ClH/c1-28(18-5-4-12-29(14-18)24(25)26)23(31)20(13-16-8-10-17(11-9-16)30(32)33)27-37(34,35)22-15-36-21-7-3-2-6-19(21)22;/h2-3,6-11,15,18,20,27H,4-5,12-14H2,1H3,(H3,25,26);1H
InChIKeyYAMXRIXWLHDPMD-UHFFFAOYSA-N
XLogP2.94
TPSA162.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.12
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[(4-tert-butylphenyl)sulfonylamino]-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide
CID 67630137
(2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide
CID 67629269
N-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(2,3-dioxoindol-1-yl)-N-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide
CID 67630105
methyl 2-[[(2R)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]sulfamoyl]benzoate
CID 54520957
(2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide
CID 22848530
(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride
CID 70049296
(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid
CID 70048511
2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid
CID 70050268
(2S)-3-[4-(aminomethyl)phenyl]-N-cyclopentyl-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-methylpropanamide
CID 10006490
ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride
CID 67672887
(2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid
CID 22848534
3-(4-cyanophenyl)-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 19608647

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylsulfonylamino)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide;hydrochloride?
The IUPAC name of 2-(1-benzothiophen-3-ylsulfonylamino)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide;hydrochloride (CID 67655168) is 2-(1-benzothiophen-3-ylsulfonylamino)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide;hydrochloride.
What is the SMILES notation for 2-(1-benzothiophen-3-ylsulfonylamino)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide;hydrochloride?
The canonical SMILES for 2-(1-benzothiophen-3-ylsulfonylamino)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide;hydrochloride is Cl.[H]/N=C(\N)N1CCCC(N(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2csc3ccccc23)C1.
What is the InChIKey of 2-(1-benzothiophen-3-ylsulfonylamino)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide;hydrochloride?
The InChIKey is YAMXRIXWLHDPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5S2.ClH/c1-28(18-5-4-12-29(14-18)24(25)26)23(31)20(13-16-8-10-17(11-9-16)30(32)33)27-37(34,35)22-15-36-21-7-3-2-6-19(21)22;/h2-3,6-11,15,18,20,27H,4-5,12-14H2,1H3,(H3,25,26);1H.
What are the key properties of 2-(1-benzothiophen-3-ylsulfonylamino)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide;hydrochloride?
2-(1-benzothiophen-3-ylsulfonylamino)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide;hydrochloride has a molecular weight of 581.12 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylsulfonylamino)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide;hydrochloride is sourced from PubChem (CID 67655168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).