N-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C25H29N3O5S2 — CID 3972093

IUPACN-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C25H29N3O5S2/c1-19(2)15-27(35(32,33)24-13-10-22(11-14-24)28(30)31)18-25(29)26(16-21-7-5-4-6-8-21)17-23-12-9-20(3)34-23/h4-14,19H,15-18H2,1-3H3
InChIKeyWUNIHMKOAOCDKL-UHFFFAOYSA-N
MW515.66 g/mol
LogP4.84
Rot. Bonds11

About N-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3972093) has the molecular formula C25H29N3O5S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID3972093
Molecular FormulaC25H29N3O5S2
Molecular Weight515.66 g/mol
Exact Mass515.15
IUPAC NameN-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C25H29N3O5S2/c1-19(2)15-27(35(32,33)24-13-10-22(11-14-24)28(30)31)18-25(29)26(16-21-7-5-4-6-8-21)17-23-12-9-20(3)34-23/h4-14,19H,15-18H2,1-3H3
InChIKeyWUNIHMKOAOCDKL-UHFFFAOYSA-N
XLogP4.84
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.84
H-Bond Donors ≤ 50
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

N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3880796
2-[benzenesulfonyl-[(2S)-2-methylbutyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 92942267
(E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide
CID 92909438
2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3982724
N-benzyl-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3437508
N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3273372
N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 42773248
N-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide
CID 5061131
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide
CID 4006078
2-[(4-acetamidophenyl)sulfonyl-butan-2-ylamino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 46124254
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
CID 7337704
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide
CID 3316680

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3972093) is N-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is WUNIHMKOAOCDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S2/c1-19(2)15-27(35(32,33)24-13-10-22(11-14-24)28(30)31)18-25(29)26(16-21-7-5-4-6-8-21)17-23-12-9-20(3)34-23/h4-14,19H,15-18H2,1-3H3.
What are the key properties of N-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 515.66 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3972093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).