N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide

C18H22N4O5S — CID 9011238

IUPACN-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide
SMILESCC(C)Nc1ccc(S(=O)(=O)NCC(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O5S/c1-13(2)21-16-9-8-15(10-17(16)22(24)25)28(26,27)20-12-18(23)19-11-14-6-4-3-5-7-14/h3-10,13,20-21H,11-12H2,1-2H3,(H,19,23)
InChIKeyQNQGUKRYVSEEIW-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.01
Rot. Bonds9

About N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide

N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide (PubChem CID 9011238) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide
PubChem CID9011238
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC NameN-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide
SMILESCC(C)Nc1ccc(S(=O)(=O)NCC(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O5S/c1-13(2)21-16-9-8-15(10-17(16)22(24)25)28(26,27)20-12-18(23)19-11-14-6-4-3-5-7-14/h3-10,13,20-21H,11-12H2,1-2H3,(H,19,23)
InChIKeyQNQGUKRYVSEEIW-UHFFFAOYSA-N
XLogP2.01
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.01
H-Bond Donors ≤ 53
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-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide
CID 9032795
N-methyl-2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 60630712
N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 4831855
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43400349
N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 16959340
2-[[2-(benzenesulfonamido)acetyl]amino]-N-benzylacetamide
CID 5073873
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide
CID 4845163
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
N-benzyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 6624557
2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide
CID 9442203

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide?
The IUPAC name of N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide (CID 9011238) is N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide?
The canonical SMILES for N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide is CC(C)Nc1ccc(S(=O)(=O)NCC(=O)NCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide?
The InChIKey is QNQGUKRYVSEEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-13(2)21-16-9-8-15(10-17(16)22(24)25)28(26,27)20-12-18(23)19-11-14-6-4-3-5-7-14/h3-10,13,20-21H,11-12H2,1-2H3,(H,19,23).
What are the key properties of N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide?
N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide has a molecular weight of 406.46 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide is sourced from PubChem (CID 9011238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).