2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C17H21ClN4O6S — CID 5141625

IUPAC2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C17H21ClN4O6S/c1-11(2)6-7-21(10-17(23)19-16-8-12(3)28-20-16)29(26,27)13-4-5-14(18)15(9-13)22(24)25/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,19,20,23)
InChIKeySAMHTHZQDMTYJD-UHFFFAOYSA-N
MW444.90 g/mol
LogP3.22
Rot. Bonds9

About 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 5141625) has the molecular formula C17H21ClN4O6S and a molecular weight of 444.90 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID5141625
Molecular FormulaC17H21ClN4O6S
Molecular Weight444.90 g/mol
Exact Mass444.09
IUPAC Name2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C17H21ClN4O6S/c1-11(2)6-7-21(10-17(23)19-16-8-12(3)28-20-16)29(26,27)13-4-5-14(18)15(9-13)22(24)25/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,19,20,23)
InChIKeySAMHTHZQDMTYJD-UHFFFAOYSA-N
XLogP3.22
TPSA135.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[benzenesulfonyl(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 42769393
2-[3-methylbutyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3463406
2-[3-methylbutyl(methylsulfonyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4105604
2-[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3338382
2-[(4-fluorophenyl)sulfonyl-propylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3650792
2-[benzyl-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 17439461
2-chloro-N-(3-methylbutyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]propanamide
CID 4167041
2-[(4-chlorophenyl)sulfonyl-(3-morpholin-4-ylpropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3258834
2-[(2,5-dichlorophenyl)sulfonyl-(2-piperidin-1-ylethyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3668536
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-methylphenyl)sulfonyl-(3-morpholin-4-ylpropyl)amino]acetamide
CID 3444758
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 46630226
2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 4126821

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 5141625) is 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)no1.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is SAMHTHZQDMTYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O6S/c1-11(2)6-7-21(10-17(23)19-16-8-12(3)28-20-16)29(26,27)13-4-5-14(18)15(9-13)22(24)25/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,19,20,23).
What are the key properties of 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 444.90 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 5141625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).