N-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide

C15H22ClN3O5S — CID 8797023

IUPACN-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide
SMILESCCN(CC(=O)NC(C)(C)C)S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22ClN3O5S/c1-6-18(9-14(20)17-15(3,4)5)25(23,24)11-7-12(16)10(2)13(8-11)19(21)22/h7-8H,6,9H2,1-5H3,(H,17,20)
InChIKeyGXSOPVXEQRXVDC-UHFFFAOYSA-N
MW391.88 g/mol
LogP2.48
Rot. Bonds6

About N-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide

N-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide (PubChem CID 8797023) has the molecular formula C15H22ClN3O5S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide
PubChem CID8797023
Molecular FormulaC15H22ClN3O5S
Molecular Weight391.88 g/mol
Exact Mass391.10
IUPAC NameN-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide
SMILESCCN(CC(=O)NC(C)(C)C)S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22ClN3O5S/c1-6-18(9-14(20)17-15(3,4)5)25(23,24)11-7-12(16)10(2)13(8-11)19(21)22/h7-8H,6,9H2,1-5H3,(H,17,20)
InChIKeyGXSOPVXEQRXVDC-UHFFFAOYSA-N
XLogP2.48
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide
CID 8800483
3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
CID 8777755
N-tert-butyl-2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]acetamide
CID 51169159
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
N-tert-butyl-2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetamide
CID 2506680
3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide
CID 8800440
N-tert-butyl-2-chloro-5-(diethylsulfamoyl)benzamide
CID 2404438
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide
CID 8800472
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 8799951
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60661220
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
N-tert-butyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-ethylamino]acetamide
CID 7937672

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide (CID 8797023) is N-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide is CCN(CC(=O)NC(C)(C)C)S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide?
The InChIKey is GXSOPVXEQRXVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O5S/c1-6-18(9-14(20)17-15(3,4)5)25(23,24)11-7-12(16)10(2)13(8-11)19(21)22/h7-8H,6,9H2,1-5H3,(H,17,20).
What are the key properties of N-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide?
N-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide has a molecular weight of 391.88 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide is sourced from PubChem (CID 8797023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).