2-[(4-tert-butylphenyl)sulfonylamino]-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide

C26H36N6O5S — CID 67630137

IUPAC2-[(4-tert-butylphenyl)sulfonylamino]-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide
SMILES[H]/N=C(\N)N1CCCC(N(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C26H36N6O5S/c1-26(2,3)19-9-13-22(14-10-19)38(36,37)29-23(16-18-7-11-20(12-8-18)32(34)35)24(33)30(4)21-6-5-15-31(17-21)25(27)28/h7-14,21,23,29H,5-6,15-17H2,1-4H3,(H3,27,28)
InChIKeyWLPKSSMBMHDPCY-UHFFFAOYSA-N
MW544.68 g/mol
LogP2.60
Rot. Bonds8

About 2-[(4-tert-butylphenyl)sulfonylamino]-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide

2-[(4-tert-butylphenyl)sulfonylamino]-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide (PubChem CID 67630137) has the molecular formula C26H36N6O5S and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfonylamino]-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)sulfonylamino]-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide
PubChem CID67630137
Molecular FormulaC26H36N6O5S
Molecular Weight544.68 g/mol
Exact Mass544.25
IUPAC Name2-[(4-tert-butylphenyl)sulfonylamino]-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide
SMILES[H]/N=C(\N)N1CCCC(N(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C26H36N6O5S/c1-26(2,3)19-9-13-22(14-10-19)38(36,37)29-23(16-18-7-11-20(12-8-18)32(34)35)24(33)30(4)21-6-5-15-31(17-21)25(27)28/h7-14,21,23,29H,5-6,15-17H2,1-4H3,(H3,27,28)
InChIKeyWLPKSSMBMHDPCY-UHFFFAOYSA-N
XLogP2.60
TPSA162.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1-benzothiophen-3-ylsulfonylamino)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide;hydrochloride
CID 67655168
(2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide
CID 67629269
(2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide
CID 22848530
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
2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 70049996
(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid
CID 70048511
(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride
CID 70049296
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
(2S)-3-(4-cyanophenyl)-N-cyclopentyl-N-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]propanamide
CID 142626954
3-(4-cyanophenyl)-N-cyclopentyl-2-[(4-ethoxyphenyl)sulfonylamino]-N-methylpropanamide
CID 142626961

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfonylamino]-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide?
The IUPAC name of 2-[(4-tert-butylphenyl)sulfonylamino]-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide (CID 67630137) is 2-[(4-tert-butylphenyl)sulfonylamino]-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfonylamino]-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)sulfonylamino]-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide is [H]/N=C(\N)N1CCCC(N(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 2-[(4-tert-butylphenyl)sulfonylamino]-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide?
The InChIKey is WLPKSSMBMHDPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O5S/c1-26(2,3)19-9-13-22(14-10-19)38(36,37)29-23(16-18-7-11-20(12-8-18)32(34)35)24(33)30(4)21-6-5-15-31(17-21)25(27)28/h7-14,21,23,29H,5-6,15-17H2,1-4H3,(H3,27,28).
What are the key properties of 2-[(4-tert-butylphenyl)sulfonylamino]-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide?
2-[(4-tert-butylphenyl)sulfonylamino]-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide has a molecular weight of 544.68 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)sulfonylamino]-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 67630137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).